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

C13H18BrF3N2 — CID 106155250

IUPACN'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
SMILESCC(CN)CCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-9(8-18)3-2-6-19-12-5-4-10(7-11(12)14)13(15,16)17/h4-5,7,9,19H,2-3,6,8,18H2,1H3
InChIKeyOMPJKHWZEIKNLG-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.25
Rot. Bonds6

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

N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine (PubChem CID 106155250) has the molecular formula C13H18BrF3N2 and a molecular weight of 339.20 g/mol. Its IUPAC name is N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
PubChem CID106155250
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC NameN'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
SMILESCC(CN)CCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-9(8-18)3-2-6-19-12-5-4-10(7-11(12)14)13(15,16)17/h4-5,7,9,19H,2-3,6,8,18H2,1H3
InChIKeyOMPJKHWZEIKNLG-UHFFFAOYSA-N
XLogP4.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N'-[2-bromo-4-(2-fluoropropan-2-yl)phenyl]ethane-1,2-diamine
CID 115050946
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-methyl-N'-[4-(trifluoromethyl)-2-pyridinyl]pentane-1,5-diamine
CID 114151133
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929

Frequently Asked Questions

What is the IUPAC name of N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine?
The IUPAC name of N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine (CID 106155250) is N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine.
What is the SMILES notation for N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine?
The canonical SMILES for N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine is CC(CN)CCCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine?
The InChIKey is OMPJKHWZEIKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c1-9(8-18)3-2-6-19-12-5-4-10(7-11(12)14)13(15,16)17/h4-5,7,9,19H,2-3,6,8,18H2,1H3.
What are the key properties of N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine?
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine has a molecular weight of 339.20 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine is sourced from PubChem (CID 106155250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).