2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile

C13H15F3N2 — CID 84816571

IUPAC2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESCCCCNC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-2-3-8-18-12(9-17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12,18H,2-3,8H2,1H3
InChIKeyBTZMWXIROJZOHU-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.66
Rot. Bonds5

About 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile

2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 84816571) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID84816571
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESCCCCNC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2/c1-2-3-8-18-12(9-17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12,18H,2-3,8H2,1H3
InChIKeyBTZMWXIROJZOHU-UHFFFAOYSA-N
XLogP3.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.66
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

2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 54893055
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(butylamino)-2-thiophen-3-ylacetonitrile
CID 84816606
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 84816576
2-(furan-2-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816650
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
N-propyl-1-[4-(trifluoromethyl)phenyl]hexan-1-amine
CID 115837166
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile (CID 84816571) is 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile is CCCCNC(C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is BTZMWXIROJZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-3-8-18-12(9-17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12,18H,2-3,8H2,1H3.
What are the key properties of 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile?
2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 84816571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).