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

C13H18BrF3N2 — CID 115511911

IUPAC2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-8(2)5-10(7-18)19-12-4-3-9(6-11(12)14)13(15,16)17/h3-4,6,8,10,19H,5,7,18H2,1-2H3
InChIKeyKHXSBNGWBMIARB-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.25
Rot. Bonds5

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

2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine (PubChem CID 115511911) has the molecular formula C13H18BrF3N2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
PubChem CID115511911
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC Name2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-8(2)5-10(7-18)19-12-4-3-9(6-11(12)14)13(15,16)17/h3-4,6,8,10,19H,5,7,18H2,1-2H3
InChIKeyKHXSBNGWBMIARB-UHFFFAOYSA-N
XLogP4.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
N-[2-bromo-4-(trifluoromethyl)phenyl]-1-cyclopropylethane-1,2-diamine
CID 113326006
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 114155567
N-(2,6-dimethylheptan-4-yl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63462426
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine (CID 115511911) is 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine is CC(C)CC(CN)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine?
The InChIKey is KHXSBNGWBMIARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c1-8(2)5-10(7-18)19-12-4-3-9(6-11(12)14)13(15,16)17/h3-4,6,8,10,19H,5,7,18H2,1-2H3.
What are the key properties of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine?
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine has a molecular weight of 339.20 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine is sourced from PubChem (CID 115511911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).