methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate

C16H21BrFNO2 — CID 166637634

IUPACmethyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N(C)CC1CCCCC1
InChIInChI=1S/C16H21BrFNO2/c1-19(10-11-6-4-3-5-7-11)14-9-12(17)8-13(18)15(14)16(20)21-2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDRBPFVXGLXWWGY-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.39
Rot. Bonds4

About methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate

methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate (PubChem CID 166637634) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate
PubChem CID166637634
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Namemethyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N(C)CC1CCCCC1
InChIInChI=1S/C16H21BrFNO2/c1-19(10-11-6-4-3-5-7-11)14-9-12(17)8-13(18)15(14)16(20)21-2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDRBPFVXGLXWWGY-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
CID 114969301
1-[5-bromo-2-[cyclohexylmethyl(methyl)amino]phenyl]ethanone
CID 82967364
methyl 2-amino-5-[cyclohexylmethyl(methyl)amino]benzoate
CID 63423207
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
CID 177341321
CID 177341321
5-bromo-N-(cyclohexylmethyl)-2-(ethylaminomethyl)-N-methylaniline
CID 63552851
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
methyl 2-amino-5-[cyclobutylmethyl(methyl)amino]pyridine-4-carboxylate
CID 114195070
4-bromo-N-cyclobutyl-2,6-difluoro-N-methylbenzamide
CID 115686751
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate (CID 166637634) is methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate is COC(=O)c1c(F)cc(Br)cc1N(C)CC1CCCCC1.
What is the InChIKey of methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate?
The InChIKey is DRBPFVXGLXWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-19(10-11-6-4-3-5-7-11)14-9-12(17)8-13(18)15(14)16(20)21-2/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate?
methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate has a molecular weight of 358.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate is sourced from PubChem (CID 166637634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).