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

C13H18BrF3N2 — CID 115512359

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
SMILESCCC(CCN)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-2-9(5-6-18)8-19-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,19H,2,5-6,8,18H2,1H3
InChIKeyNLCBKDNRMQMRFO-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.25
Rot. Bonds6

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

N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine (PubChem CID 115512359) 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-ethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
PubChem CID115512359
Molecular FormulaC13H18BrF3N2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
SMILESCCC(CCN)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H18BrF3N2/c1-2-9(5-6-18)8-19-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,19H,2,5-6,8,18H2,1H3
InChIKeyNLCBKDNRMQMRFO-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

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Related Compounds

2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
N-(2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63462098
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
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
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-bromo-N-(2-piperidin-1-ylpropyl)-4-(trifluoromethyl)aniline
CID 115511527
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine (CID 115512359) is N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine is CCC(CCN)CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine?
The InChIKey is NLCBKDNRMQMRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2/c1-2-9(5-6-18)8-19-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,19H,2,5-6,8,18H2,1H3.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-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-ethylbutane-1,4-diamine is sourced from PubChem (CID 115512359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).