3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid

C15H20FNO2 — CID 63511861

IUPAC3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCCC1CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19)
InChIKeySNEKPXCQDLQHOT-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.76
Rot. Bonds4

About 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid

3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 63511861) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
PubChem CID63511861
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCCC1CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H20FNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19)
InChIKeySNEKPXCQDLQHOT-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107419155
3-fluoro-4-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)benzoic acid
CID 114267437
4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 63510522
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 81303992
3-amino-N-methyl-4-[(2-methylcyclopentyl)methylamino]benzamide
CID 107416557
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid (CID 63511861) is 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid is CC1CCCCC1CNc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is SNEKPXCQDLQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h6-8,10,12,17H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 63511861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).