4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid

C17H24FNO2 — CID 43728096

IUPAC4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(C(C)C)C(Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C17H24FNO2/c1-10(2)13-6-4-11(3)8-15(13)19-16-9-12(17(20)21)5-7-14(16)18/h5,7,9-11,13,15,19H,4,6,8H2,1-3H3,(H,20,21)
InChIKeyORKMLAPAMWJTQJ-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.40
Rot. Bonds4

About 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid

4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid (PubChem CID 43728096) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
PubChem CID43728096
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(C(C)C)C(Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C17H24FNO2/c1-10(2)13-6-4-11(3)8-15(13)19-16-9-12(17(20)21)5-7-14(16)18/h5,7,9-11,13,15,19H,4,6,8H2,1-3H3,(H,20,21)
InChIKeyORKMLAPAMWJTQJ-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbenzamide
CID 126621339
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
2-fluoro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 63477106
5-chloro-2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)benzamide
CID 63483142
3-[(2,5-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64760719
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
CID 175057673
2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43102820
N-(5-methyl-2-propan-2-ylcyclohexyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47234721

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid (CID 43728096) is 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid is CC1CCC(C(C)C)C(Nc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid?
The InChIKey is ORKMLAPAMWJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-10(2)13-6-4-11(3)8-15(13)19-16-9-12(17(20)21)5-7-14(16)18/h5,7,9-11,13,15,19H,4,6,8H2,1-3H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid?
4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid has a molecular weight of 293.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 43728096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).