4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H22FNO2 — CID 106468033

IUPAC4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)c(CNCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H22FNO2/c1-11-2-7-15(17)14(8-11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2,7-8,12-13,18H,3-6,9-10H2,1H3,(H,19,20)
InChIKeyROSBCDMDYCDJBJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.11
Rot. Bonds5

About 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106468033) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106468033
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(F)c(CNCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H22FNO2/c1-11-2-7-15(17)14(8-11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2,7-8,12-13,18H,3-6,9-10H2,1H3,(H,19,20)
InChIKeyROSBCDMDYCDJBJ-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106467902
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
3-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 113243257
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 61033867
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
3-(cyclopropylmethoxy)-N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 113237530
4-[[(2,5-dimethylphenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213416
N-[(5-chloro-2-fluorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114842332
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106468033) is 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(F)c(CNCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ROSBCDMDYCDJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-2-7-15(17)14(8-11)10-18-9-12-3-5-13(6-4-12)16(19)20/h2,7-8,12-13,18H,3-6,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106468033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).