3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride

C5H8ClF3N2 — CID 50988608

IUPAC3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride
SMILESCl.N#CCCNCC(F)(F)F
InChIInChI=1S/C5H7F3N2.ClH/c6-5(7,8)4-10-3-1-2-9;/h10H,1,3-4H2;1H
InChIKeyBVIDZFYVKRFZSD-UHFFFAOYSA-N
MW188.58 g/mol
LogP1.47
Rot. Bonds3

About 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride

3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride (PubChem CID 50988608) has the molecular formula C5H8ClF3N2 and a molecular weight of 188.58 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride
PubChem CID50988608
Molecular FormulaC5H8ClF3N2
Molecular Weight188.58 g/mol
Exact Mass188.03
IUPAC Name3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride
SMILESCl.N#CCCNCC(F)(F)F
InChIInChI=1S/C5H7F3N2.ClH/c6-5(7,8)4-10-3-1-2-9;/h10H,1,3-4H2;1H
InChIKeyBVIDZFYVKRFZSD-UHFFFAOYSA-N
XLogP1.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 51.47
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

3-(2-Cyanoethylamino)propanenitrile;hydrochloride
CID 519293
4-(2,2,2-Trifluoroethylamino)butanenitrile
CID 28595926
3-[(2,2,2-Trifluoroethyl)amino]propanenitrile
CID 43082686
3-[(3,3,3-Trifluoropropyl)amino]propanenitrile
CID 60696348
2-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60997695
3-(1,1-Difluoropropan-2-ylamino)propanenitrile
CID 102868148
3-(4,4,4-Trifluorobutan-2-ylamino)propanenitrile
CID 107168026
4,4,4-Trifluoro-3-(propan-2-ylamino)butanenitrile
CID 140629511
3-(Propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
CID 143050352
(2S)-4-fluoro-2-(2-fluoroethylamino)butanenitrile
CID 163927383
2-Methyl-3-(2,2,2-trifluoroethylamino)propanenitrile
CID 43242640
5-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 60690646

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride (CID 50988608) is 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride is Cl.N#CCCNCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride?
The InChIKey is BVIDZFYVKRFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2.ClH/c6-5(7,8)4-10-3-1-2-9;/h10H,1,3-4H2;1H.
What are the key properties of 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride?
3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride has a molecular weight of 188.58 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)propanenitrile;hydrochloride is sourced from PubChem (CID 50988608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).