2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid

C16H22FNO2 — CID 107880749

IUPAC2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCCCC1N(C)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H22FNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-8-14(17)13(9-12)16(19)20/h7-9,11,15H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyVQXCVPMTRBDHRX-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.53
Rot. Bonds4

About 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid

2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 107880749) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
PubChem CID107880749
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCCCC1N(C)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H22FNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-8-14(17)13(9-12)16(19)20/h7-9,11,15H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyVQXCVPMTRBDHRX-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 ≤ 500279.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid (CID 107880749) is 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid is CC1CCCCC1N(C)Cc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is VQXCVPMTRBDHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-8-14(17)13(9-12)16(19)20/h7-9,11,15H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid?
2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 279.36 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 2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).