4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine

C14H18BrF3N2 — CID 107286948

IUPAC4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2/c1-19-10-3-5-11(6-4-10)20-13-8-9(15)2-7-12(13)14(16,17)18/h2,7-8,10-11,19-20H,3-6H2,1H3
InChIKeyJCCFVMDVCYRZIU-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.41
Rot. Bonds3

About 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 107286948) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID107286948
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2/c1-19-10-3-5-11(6-4-10)20-13-8-9(15)2-7-12(13)14(16,17)18/h2,7-8,10-11,19-20H,3-6H2,1H3
InChIKeyJCCFVMDVCYRZIU-UHFFFAOYSA-N
XLogP4.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-bromo-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107286818
N-[5-bromo-2-(trifluoromethyl)phenyl]-2-methylpiperidin-4-amine
CID 107287024
2-[5-bromo-2-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
CID 107286484
5-bromo-N-(1-cyclohexylpropyl)-2-(trifluoromethyl)aniline
CID 107286207
3-[5-bromo-2-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 107286372
3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
CID 107286185
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
CID 107414090
4-N-[2-fluoro-4-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107303820
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281
4-(5-bromo-2-fluoroanilino)cyclohexan-1-ol
CID 106593664
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-bromo-2-(cyclopropylamino)-6-(trifluoromethyl)benzenesulfonamide
CID 67530049

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine (CID 107286948) is 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2cc(Br)ccc2C(F)(F)F)CC1.
What is the InChIKey of 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is JCCFVMDVCYRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-19-10-3-5-11(6-4-10)20-13-8-9(15)2-7-12(13)14(16,17)18/h2,7-8,10-11,19-20H,3-6H2,1H3.
What are the key properties of 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 351.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 107286948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).