1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18FNO4 — CID 107353715

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc([N+](=O)[O-])c2F)(C(=O)O)CC1
InChIInChI=1S/C15H18FNO4/c1-10-5-7-15(8-6-10,14(18)19)9-11-3-2-4-12(13(11)16)17(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyUHVIGNPWHPCVRG-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.56
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 107353715) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID107353715
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc([N+](=O)[O-])c2F)(C(=O)O)CC1
InChIInChI=1S/C15H18FNO4/c1-10-5-7-15(8-6-10,14(18)19)9-11-3-2-4-12(13(11)16)17(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyUHVIGNPWHPCVRG-UHFFFAOYSA-N
XLogP3.56
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400694
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
[4-ethyl-1-[(2-fluoro-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 107353703
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350116
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 107353715) is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Cc2cccc([N+](=O)[O-])c2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is UHVIGNPWHPCVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10-5-7-15(8-6-10,14(18)19)9-11-3-2-4-12(13(11)16)17(20)21/h2-4,10H,5-9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107353715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).