N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine

C15H19BrF3NO — CID 71213472

IUPACN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H19BrF3NO/c1-10-2-6-13(7-3-10)20-9-11-4-5-12(16)8-14(11)21-15(17,18)19/h4-5,8,10,13,20H,2-3,6-7,9H2,1H3
InChIKeyAMJXGUPMULGICE-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.02
Rot. Bonds4

About N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine

N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine (PubChem CID 71213472) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine
PubChem CID71213472
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC NameN-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H19BrF3NO/c1-10-2-6-13(7-3-10)20-9-11-4-5-12(16)8-14(11)21-15(17,18)19/h4-5,8,10,13,20H,2-3,6-7,9H2,1H3
InChIKeyAMJXGUPMULGICE-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine (CID 71213472) is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine is CC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine?
The InChIKey is AMJXGUPMULGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c1-10-2-6-13(7-3-10)20-9-11-4-5-12(16)8-14(11)21-15(17,18)19/h4-5,8,10,13,20H,2-3,6-7,9H2,1H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine?
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine has a molecular weight of 366.22 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 71213472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).