4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid

C16H22FNO2 — CID 106700240

IUPAC4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)c(F)c1)C1CCCCC1
InChIInChI=1S/C16H22FNO2/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16(19)20)15(17)9-12/h7-9,11,13,18H,2-6,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyDYBWBUKCZJJNLE-LLVKDONJSA-N
MW279.35 g/mol
LogP3.58
Rot. Bonds5

About 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid

4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 106700240) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID106700240
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)c(F)c1)C1CCCCC1
InChIInChI=1S/C16H22FNO2/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16(19)20)15(17)9-12/h7-9,11,13,18H,2-6,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyDYBWBUKCZJJNLE-LLVKDONJSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
(1S)-1-cycloheptyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 81390721
(1R)-1-cycloheptyl-N-[(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 81391098
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
(1R)-1-cyclohexyl-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81384987
(1R)-1-cyclohexyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 81384303
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2,6-difluorophenol
CID 81394254
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid (CID 106700240) is 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid is C[C@@H](NCc1ccc(C(=O)O)c(F)c1)C1CCCCC1.
What is the InChIKey of 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is DYBWBUKCZJJNLE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(13-5-3-2-4-6-13)18-10-12-7-8-14(16(19)20)15(17)9-12/h7-9,11,13,18H,2-6,10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid?
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 279.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106700240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).