4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid

C15H20FNO2 — CID 106699700

IUPAC4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c16-14-8-12(6-7-13(14)15(18)19)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19)
InChIKeyVEGAKZWLSKJMFH-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.19
Rot. Bonds5

About 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid

4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid (PubChem CID 106699700) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
PubChem CID106699700
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c16-14-8-12(6-7-13(14)15(18)19)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19)
InChIKeyVEGAKZWLSKJMFH-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
[3-[(cyclohexylmethylamino)methyl]phenyl]methylcarbamic acid
CID 68520941
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43220454
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid (CID 106699700) is 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNCC2CCCCC2)cc1F.
What is the InChIKey of 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid?
The InChIKey is VEGAKZWLSKJMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c16-14-8-12(6-7-13(14)15(18)19)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19).
What are the key properties of 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid?
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).