2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

C40H53F3O2 — CID 158675389

IUPAC2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.Cc1ccc(C(C)C)c(F)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/2C10H13FO.C10H13F.C10H14/c1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-5-9(3)7-10/h2*4-7H,1-3H3;4-7H,1-3H3;4-8H,1-3H3
InChIKeyIELIEOYTHCDHLV-UHFFFAOYSA-N
MW622.86 g/mol
LogP12.29
Rot. Bonds6

About 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (PubChem CID 158675389) has the molecular formula C40H53F3O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
PubChem CID158675389
Molecular FormulaC40H53F3O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.Cc1ccc(C(C)C)c(F)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/2C10H13FO.C10H13F.C10H14/c1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-5-9(3)7-10/h2*4-7H,1-3H3;4-7H,1-3H3;4-8H,1-3H3
InChIKeyIELIEOYTHCDHLV-UHFFFAOYSA-N
XLogP12.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene
CID 163856487
1-fluoro-4-methoxy-2-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene
CID 176686118
ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 176686233
ethane;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene
CID 178128106
1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene
CID 158244834
1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane
CID 160777533
(2,5-dimethoxyphenyl)-(3-methylphenyl)methanol
CID 61099011
[(2-fluoro-4-methylphenyl)-(3-methoxyphenyl)methyl]hydrazine
CID 105283579
(2,6-dimethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561193
1-(2,4-dimethylphenyl)-1-(2-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 105024844
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The IUPAC name of 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (CID 158675389) is 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is COc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.Cc1ccc(C(C)C)c(F)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The InChIKey is IELIEOYTHCDHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13FO.C10H13F.C10H14/c1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-5-9(3)7-10/h2*4-7H,1-3H3;4-7H,1-3H3;4-8H,1-3H3.
What are the key properties of 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene has a molecular weight of 622.86 g/mol, XLogP of 12.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is sourced from PubChem (CID 158675389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).