N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C15H22BrF3N2 — CID 115511638

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H22BrF3N2/c1-11(2)21(3)9-5-4-8-20-14-7-6-12(10-13(14)16)15(17,18)19/h6-7,10-11,20H,4-5,8-9H2,1-3H3
InChIKeyYWYSMANZVIGBGF-UHFFFAOYSA-N
MW367.25 g/mol
LogP5.00
Rot. Bonds7

About N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 115511638) has the molecular formula C15H22BrF3N2 and a molecular weight of 367.25 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID115511638
Molecular FormulaC15H22BrF3N2
Molecular Weight367.25 g/mol
Exact Mass366.09
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H22BrF3N2/c1-11(2)21(3)9-5-4-8-20-14-7-6-12(10-13(14)16)15(17,18)19/h6-7,10-11,20H,4-5,8-9H2,1-3H3
InChIKeyYWYSMANZVIGBGF-UHFFFAOYSA-N
XLogP5.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 62312600
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 115511638) is N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is YWYSMANZVIGBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N2/c1-11(2)21(3)9-5-4-8-20-14-7-6-12(10-13(14)16)15(17,18)19/h6-7,10-11,20H,4-5,8-9H2,1-3H3.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 367.25 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 115511638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).