1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine

C13H16BrF3N2 — CID 79458840

IUPAC1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16BrF3N2/c14-12-5-4-10(7-11(12)13(15,16)17)19-9-3-1-2-8(18)6-9/h4-5,7-9,19H,1-3,6,18H2
InChIKeyPIFRYNDEPDFBQH-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.15
Rot. Bonds2

About 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine

1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine (PubChem CID 79458840) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
PubChem CID79458840
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(Br)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16BrF3N2/c14-12-5-4-10(7-11(12)13(15,16)17)19-9-3-1-2-8(18)6-9/h4-5,7-9,19H,1-3,6,18H2
InChIKeyPIFRYNDEPDFBQH-UHFFFAOYSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3-cyclopropylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64595837
1-N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
CID 79458677
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43680385
1-N-(3-fluoro-4-methylphenyl)cyclohexane-1,3-diamine
CID 79459008
1-N-(3-methylphenyl)cyclohexane-1,3-diamine
CID 79458335
1-N-(2,5-dibromophenyl)cyclohexane-1,3-diamine
CID 79458952
4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
CID 107907073
4-methyl-N-(3-methylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455931
4-bromo-N-(3-ethylcyclohexyl)-3-fluoroaniline
CID 65435528
4-[(3-aminocyclohexyl)amino]benzoic acid
CID 79459514
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103254014

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine (CID 79458840) is 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine is NC1CCCC(Nc2ccc(Br)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine?
The InChIKey is PIFRYNDEPDFBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-12-5-4-10(7-11(12)13(15,16)17)19-9-3-1-2-8(18)6-9/h4-5,7-9,19H,1-3,6,18H2.
What are the key properties of 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine?
1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine has a molecular weight of 337.18 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).