methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate

C17H24FNO2 — CID 106700127

IUPACmethyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
SMILESCCC1CCCC(NCc2ccc(C(=O)OC)c(F)c2)C1
InChIInChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-12)19-11-13-7-8-15(16(18)10-13)17(20)21-2/h7-8,10,12,14,19H,3-6,9,11H2,1-2H3
InChIKeyJHADYGVRXQBZCN-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.67
Rot. Bonds5

About methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate (PubChem CID 106700127) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
PubChem CID106700127
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Namemethyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate
SMILESCCC1CCCC(NCc2ccc(C(=O)OC)c(F)c2)C1
InChIInChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-12)19-11-13-7-8-15(16(18)10-13)17(20)21-2/h7-8,10,12,14,19H,3-6,9,11H2,1-2H3
InChIKeyJHADYGVRXQBZCN-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 64741608
methyl 5-[[(3-ethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 64743370
methyl 2-[[(3-ethylcyclohexyl)amino]methyl]benzoate
CID 64741423
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
N-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64743158
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
N-[(4-cyclopropylphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 79983701
N-[(2,6-difluorophenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64742190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate (CID 106700127) is methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate is CCC1CCCC(NCc2ccc(C(=O)OC)c(F)c2)C1.
What is the InChIKey of methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is JHADYGVRXQBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-12)19-11-13-7-8-15(16(18)10-13)17(20)21-2/h7-8,10,12,14,19H,3-6,9,11H2,1-2H3.
What are the key properties of methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 293.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-ethylcyclohexyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).