4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid

C15H20FNO2 — CID 115485504

IUPAC4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1C
InChIInChI=1S/C15H20FNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyHOCJLUURLBFPLR-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.76
Rot. Bonds3

About 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid

4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid (PubChem CID 115485504) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
PubChem CID115485504
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1C
InChIInChI=1S/C15H20FNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyHOCJLUURLBFPLR-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81282708
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
CID 115485237
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224
2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115485537
N-(3,4-dimethylcyclohexyl)-3-fluoroaniline
CID 64731978
[4-[(3,4-dimethylcyclohexyl)amino]phenyl]urea
CID 64744825
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid (CID 115485504) is 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid is CC1CCC(Nc2ccc(C(=O)O)c(F)c2)CC1C.
What is the InChIKey of 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid?
The InChIKey is HOCJLUURLBFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid?
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).