2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile

C12H14F3N3 — CID 63732029

IUPAC2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCC(N)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H14F3N3/c1-2-10(17)7-18-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,18H,2,7,17H2,1H3
InChIKeyZEKGUUCAHUOJKU-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.73
Rot. Bonds4

About 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile

2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 63732029) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID63732029
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCC(N)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H14F3N3/c1-2-10(17)7-18-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,18H,2,7,17H2,1H3
InChIKeyZEKGUUCAHUOJKU-UHFFFAOYSA-N
XLogP2.73
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-(2-aminobutylamino)-4-methylbenzonitrile
CID 63731405
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile (CID 63732029) is 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile is CCC(N)CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is ZEKGUUCAHUOJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-2-10(17)7-18-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,18H,2,7,17H2,1H3.
What are the key properties of 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile?
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 257.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63732029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).