2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol

C19H15F4NO4 — CID 139752969

IUPAC2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol
SMILESCc1ccccc1C(O)C(F)(c1c(C)oc2c([N+](=O)[O-])cccc12)C(F)(F)F
InChIInChI=1S/C19H15F4NO4/c1-10-6-3-4-7-12(10)17(25)18(20,19(21,22)23)15-11(2)28-16-13(15)8-5-9-14(16)24(26)27/h3-9,17,25H,1-2H3
InChIKeyNSAWHPOVLLAWTF-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.42
Rot. Bonds4

About 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol

2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol (PubChem CID 139752969) has the molecular formula C19H15F4NO4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol
PubChem CID139752969
Molecular FormulaC19H15F4NO4
Molecular Weight397.32 g/mol
Exact Mass397.09
IUPAC Name2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol
SMILESCc1ccccc1C(O)C(F)(c1c(C)oc2c([N+](=O)[O-])cccc12)C(F)(F)F
InChIInChI=1S/C19H15F4NO4/c1-10-6-3-4-7-12(10)17(25)18(20,19(21,22)23)15-11(2)28-16-13(15)8-5-9-14(16)24(26)27/h3-9,17,25H,1-2H3
InChIKeyNSAWHPOVLLAWTF-UHFFFAOYSA-N
XLogP5.42
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran
CID 70199996
3-methyl-7-nitro-1-benzofuran
CID 10241335
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2,2,2-trichloro-1-(2-nitrophenyl)ethanol
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(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
CID 171311381
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CID 171478833
3-methyl-6-nitrodibenzofuran
CID 129136915
4-(2-methyl-7-nitro-1-benzofuran-3-yl)-1,3-thiazol-2-amine
CID 86753555
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol?
The IUPAC name of 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol (CID 139752969) is 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol.
What is the SMILES notation for 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol?
The canonical SMILES for 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol is Cc1ccccc1C(O)C(F)(c1c(C)oc2c([N+](=O)[O-])cccc12)C(F)(F)F.
What is the InChIKey of 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol?
The InChIKey is NSAWHPOVLLAWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4/c1-10-6-3-4-7-12(10)17(25)18(20,19(21,22)23)15-11(2)28-16-13(15)8-5-9-14(16)24(26)27/h3-9,17,25H,1-2H3.
What are the key properties of 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol?
2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol has a molecular weight of 397.32 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetrafluoro-2-(2-methyl-7-nitro-1-benzofuran-3-yl)-1-(2-methylphenyl)propan-1-ol is sourced from PubChem (CID 139752969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).