1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine

C89H94F25N3O — CID 164983586

IUPAC1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1C(F)(F)F.COc1ccc(F)cc1C(C)C.[C-]#[N+]c1cc(C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C11H10F3N.2C10H10F4.C10H11F3.C10H13FO.C9H10F3N.2C9H10F2/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)9-6-8(11)4-5-10(9)12-3;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,1-2H3;3-5,7H,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3
InChIKeyFVJYWVBFZIAGMC-UHFFFAOYSA-N
MW1696.70 g/mol
LogP32.20
Rot. Bonds10

About 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine

1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 164983586) has the molecular formula C89H94F25N3O and a molecular weight of 1696.70 g/mol. Its IUPAC name is 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID164983586
Molecular FormulaC89H94F25N3O
Molecular Weight1696.70 g/mol
Exact Mass1695.70
IUPAC Name1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1C(F)(F)F.COc1ccc(F)cc1C(C)C.[C-]#[N+]c1cc(C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C11H10F3N.2C10H10F4.C10H11F3.C10H13FO.C9H10F3N.2C9H10F2/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)9-6-8(11)4-5-10(9)12-3;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,1-2H3;3-5,7H,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3
InChIKeyFVJYWVBFZIAGMC-UHFFFAOYSA-N
XLogP32.20
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.70
LogP ≤ 532.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine with MolForge

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Related Compounds

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2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The IUPAC name of 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine (CID 164983586) is 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine is CC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1F.CC(C)c1ccccc1C(F)(F)F.COc1ccc(F)cc1C(C)C.[C-]#[N+]c1cc(C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine?
The InChIKey is FVJYWVBFZIAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10F3N.2C10H10F4.C10H11F3.C10H13FO.C9H10F3N.2C9H10F2/c1-7(2)8-4-9(11(12,13)14)6-10(5-8)15-3;1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)9-6-8(11)4-5-10(9)12-3;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,1-2H3;3-5,7H,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3.
What are the key properties of 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine?
1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 1696.70 g/mol, XLogP of 32.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 164983586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).