4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid

C16H22FNO2 — CID 107907796

IUPAC4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(N(C)Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-11-3-6-14(7-4-11)18(2)10-12-9-13(17)5-8-15(12)16(19)20/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,20)
InChIKeyFBBJTUXCWBFXLS-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.53
Rot. Bonds4

About 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid

4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 107907796) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
PubChem CID107907796
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(N(C)Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C16H22FNO2/c1-11-3-6-14(7-4-11)18(2)10-12-9-13(17)5-8-15(12)16(19)20/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,20)
InChIKeyFBBJTUXCWBFXLS-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
CID 64770083
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
5-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 64768605
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
2-ethyl-4-fluorobenzoic acid
CID 22101376
3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 61437232
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid (CID 107907796) is 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid is CC1CCC(N(C)Cc2cc(F)ccc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is FBBJTUXCWBFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-3-6-14(7-4-11)18(2)10-12-9-13(17)5-8-15(12)16(19)20/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107907796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).