4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid

C16H22FNO2 — CID 115485553

IUPAC4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
SMILESCN(c1ccc(C(=O)O)c(F)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22FNO2/c1-16(2)8-6-11(7-9-16)18(3)12-4-5-13(15(19)20)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKeyGBMRVYBUAZWUKO-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.93
Rot. Bonds3

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

4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid (PubChem CID 115485553) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
PubChem CID115485553
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
SMILESCN(c1ccc(C(=O)O)c(F)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C16H22FNO2/c1-16(2)8-6-11(7-9-16)18(3)12-4-5-13(15(19)20)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKeyGBMRVYBUAZWUKO-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
CID 115485310
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
CID 81278074
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
CID 115485333
2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 107279366
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-(N,2-dimethylanilino)-2-fluorobenzoic acid
CID 113319816
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
CID 115485376

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid (CID 115485553) is 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid is CN(c1ccc(C(=O)O)c(F)c1)C1CCC(C)(C)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid?
The InChIKey is GBMRVYBUAZWUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2)8-6-11(7-9-16)18(3)12-4-5-13(15(19)20)14(17)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid?
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).