methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate

C17H24FNO2 — CID 106700027

IUPACmethyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCC(C)CC2)cc1F
InChIInChI=1S/C17H24FNO2/c1-12-3-5-13(6-4-12)10-19-11-14-7-8-15(16(18)9-14)17(20)21-2/h7-9,12-13,19H,3-6,10-11H2,1-2H3
InChIKeyPBLUNZOUBVQFKV-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate

methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate (PubChem CID 106700027) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
PubChem CID106700027
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Namemethyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2CCC(C)CC2)cc1F
InChIInChI=1S/C17H24FNO2/c1-12-3-5-13(6-4-12)10-19-11-14-7-8-15(16(18)9-14)17(20)21-2/h7-9,12-13,19H,3-6,10-11H2,1-2H3
InChIKeyPBLUNZOUBVQFKV-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 81436280
methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 63243065
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
2,6-difluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]phenol
CID 79831125
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate (CID 106700027) is methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCC2CCC(C)CC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
The InChIKey is PBLUNZOUBVQFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12-3-5-13(6-4-12)10-19-11-14-7-8-15(16(18)9-14)17(20)21-2/h7-9,12-13,19H,3-6,10-11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate?
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate has a molecular weight of 293.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate is sourced from PubChem (CID 106700027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).