4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile

C13H12F3N3 — CID 103367077

IUPAC4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
SMILESCC(NCC(C#N)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H12F3N3/c1-9(11-4-2-10(6-17)3-5-11)19-8-12(7-18)13(14,15)16/h2-5,9,12,19H,8H2,1H3
InChIKeyUVMZHHCUHHUDQP-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.91
Rot. Bonds4

About 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile

4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile (PubChem CID 103367077) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
PubChem CID103367077
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
SMILESCC(NCC(C#N)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H12F3N3/c1-9(11-4-2-10(6-17)3-5-11)19-8-12(7-18)13(14,15)16/h2-5,9,12,19H,8H2,1H3
InChIKeyUVMZHHCUHHUDQP-UHFFFAOYSA-N
XLogP2.91
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(1-thiophen-3-ylethylamino)methyl]propanenitrile
CID 103367252
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]propanenitrile
CID 103367453
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611
3,3,3-trifluoro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]propanenitrile
CID 103367449
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
4-[1-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
CID 43191524
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile (CID 103367077) is 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile is CC(NCC(C#N)C(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile?
The InChIKey is UVMZHHCUHHUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-9(11-4-2-10(6-17)3-5-11)19-8-12(7-18)13(14,15)16/h2-5,9,12,19H,8H2,1H3.
What are the key properties of 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile?
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile has a molecular weight of 267.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 103367077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).