2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile

C11H11F3N2 — CID 86782131

IUPAC2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
SMILESCC(NCC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2/c1-8(16-7-6-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8,16H,7H2,1H3
InChIKeyIQHFWTIYCNMCAZ-UHFFFAOYSA-N
MW228.22 g/mol
LogP2.88
Rot. Bonds3

About 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile

2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile (PubChem CID 86782131) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
PubChem CID86782131
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
SMILESCC(NCC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2/c1-8(16-7-6-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8,16H,7H2,1H3
InChIKeyIQHFWTIYCNMCAZ-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451
2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]prop-2-en-1-amine
CID 115900097
N-(pyrazin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62763608
2-methyl-N-[2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]propanamide
CID 43103125
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
3-ethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 43196227
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
N-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetamide
CID 43566828
N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66414353
N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 24700728

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile (CID 86782131) is 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile is CC(NCC#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile?
The InChIKey is IQHFWTIYCNMCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-8(16-7-6-15)9-2-4-10(5-3-9)11(12,13)14/h2-5,8,16H,7H2,1H3.
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile?
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile has a molecular weight of 228.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile is sourced from PubChem (CID 86782131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).