methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate

C16H22FNO2 — CID 117448080

IUPACmethyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(C2(CN)CCCCC2)c(F)cc1C
InChIInChI=1S/C16H22FNO2/c1-11-8-14(17)13(9-12(11)15(19)20-2)16(10-18)6-4-3-5-7-16/h8-9H,3-7,10,18H2,1-2H3
InChIKeyJKTJLWQBFOWGED-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.08
Rot. Bonds3

About methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate

methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate (PubChem CID 117448080) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
PubChem CID117448080
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Namemethyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(C2(CN)CCCCC2)c(F)cc1C
InChIInChI=1S/C16H22FNO2/c1-11-8-14(17)13(9-12(11)15(19)20-2)16(10-18)6-4-3-5-7-16/h8-9H,3-7,10,18H2,1-2H3
InChIKeyJKTJLWQBFOWGED-UHFFFAOYSA-N
XLogP3.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[1-(aminomethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117338392
[1-(2-fluoro-5-methoxy-4-methylphenyl)cyclohexyl]methanamine
CID 117382086
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
CID 117319477
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
[1-(2-fluoro-4,5-dimethylphenyl)cyclopropyl]methanamine
CID 84772874
[1-(4-fluoro-5-methoxy-2-methylphenyl)cyclopentyl]methanamine
CID 84798723
[1-(5-fluoro-2-methoxy-4-methylphenyl)cyclohexyl]methanamine
CID 117382102
[1-(5-chloro-4-fluoro-2-methylphenyl)cyclopentyl]methanamine
CID 117356576
4-[1-(aminomethyl)cyclopropyl]-5-fluoro-2-methylphenol
CID 117285302
4-[1-(aminomethyl)cyclohexyl]-2-chloro-5-fluorophenol
CID 117397912
[1-(4,5-difluoro-2,3-dimethoxyphenyl)cyclohexyl]methanamine
CID 117459551

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate (CID 117448080) is methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate is COC(=O)c1cc(C2(CN)CCCCC2)c(F)cc1C.
What is the InChIKey of methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate?
The InChIKey is JKTJLWQBFOWGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-8-14(17)13(9-12(11)15(19)20-2)16(10-18)6-4-3-5-7-16/h8-9H,3-7,10,18H2,1-2H3.
What are the key properties of methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate?
methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate has a molecular weight of 279.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate is sourced from PubChem (CID 117448080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).