3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane

C10H12F3N3 — CID 175935687

IUPAC3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
SMILESN.N#CC(CN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2.H3N/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-4,8H,5,14H2;1H3
InChIKeyWETFJGOCRYOHAO-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.43
Rot. Bonds2

About 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane

3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane (PubChem CID 175935687) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane.

Molecular Properties

Compound Name3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
PubChem CID175935687
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
SMILESN.N#CC(CN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2.H3N/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-4,8H,5,14H2;1H3
InChIKeyWETFJGOCRYOHAO-UHFFFAOYSA-N
XLogP2.43
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide
CID 175492020
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
2-[4-(trifluoromethyl)phenyl]pentanedinitrile
CID 70527971
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
3-amino-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 63215999
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 54893055
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane?
The IUPAC name of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane (CID 175935687) is 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane.
What is the SMILES notation for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane?
The canonical SMILES for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane is N.N#CC(CN)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane?
The InChIKey is WETFJGOCRYOHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2.H3N/c11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-4,8H,5,14H2;1H3.
What are the key properties of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane?
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane has a molecular weight of 231.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane is sourced from PubChem (CID 175935687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).