4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid

C15H18BrF2NO3 — CID 120509911

IUPAC4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)ccc2OC(F)F)CC1
InChIInChI=1S/C15H18BrF2NO3/c16-11-3-6-13(22-15(17)18)10(7-11)8-19-12-4-1-9(2-5-12)14(20)21/h3,6-7,9,12,15,19H,1-2,4-5,8H2,(H,20,21)
InChIKeyFCUVTAJFABRSPY-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.78
Rot. Bonds6

About 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509911) has the molecular formula C15H18BrF2NO3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509911
Molecular FormulaC15H18BrF2NO3
Molecular Weight378.21 g/mol
Exact Mass377.04
IUPAC Name4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)ccc2OC(F)F)CC1
InChIInChI=1S/C15H18BrF2NO3/c16-11-3-6-13(22-15(17)18)10(7-11)8-19-12-4-1-9(2-5-12)14(20)21/h3,6-7,9,12,15,19H,1-2,4-5,8H2,(H,20,21)
InChIKeyFCUVTAJFABRSPY-UHFFFAOYSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509745
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 61462307
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119766513
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
CID 103917713
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763481
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 43277676

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509911) is 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(Br)ccc2OC(F)F)CC1.
What is the InChIKey of 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FCUVTAJFABRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO3/c16-11-3-6-13(22-15(17)18)10(7-11)8-19-12-4-1-9(2-5-12)14(20)21/h3,6-7,9,12,15,19H,1-2,4-5,8H2,(H,20,21).
What are the key properties of 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 378.21 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).