3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride

C13H15Cl2F3N2 — CID 172679370

IUPAC3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
SMILESCC(Cc1ccc(Cl)c(C(F)(F)F)c1)NCCC#N.Cl
InChIInChI=1S/C13H14ClF3N2.ClH/c1-9(19-6-2-5-18)7-10-3-4-12(14)11(8-10)13(15,16)17;/h3-4,8-9,19H,2,6-7H2,1H3;1H
InChIKeyAENJRRVHWLLHJQ-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.21
Rot. Bonds5

About 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride (PubChem CID 172679370) has the molecular formula C13H15Cl2F3N2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
PubChem CID172679370
Molecular FormulaC13H15Cl2F3N2
Molecular Weight327.18 g/mol
Exact Mass326.06
IUPAC Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
SMILESCC(Cc1ccc(Cl)c(C(F)(F)F)c1)NCCC#N.Cl
InChIInChI=1S/C13H14ClF3N2.ClH/c1-9(19-6-2-5-18)7-10-3-4-12(14)11(8-10)13(15,16)17;/h3-4,8-9,19H,2,6-7H2,1H3;1H
InChIKeyAENJRRVHWLLHJQ-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.21
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-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
CID 111448608
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
CID 141397499
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
N-(2-cyanoethyl)-2-[1-(4-fluorophenyl)propan-2-ylamino]acetamide
CID 62995123
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
CID 171260024
N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine
CID 104928140
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride (CID 172679370) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride is CC(Cc1ccc(Cl)c(C(F)(F)F)c1)NCCC#N.Cl.
What is the InChIKey of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The InChIKey is AENJRRVHWLLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2.ClH/c1-9(19-6-2-5-18)7-10-3-4-12(14)11(8-10)13(15,16)17;/h3-4,8-9,19H,2,6-7H2,1H3;1H.
What are the key properties of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride has a molecular weight of 327.18 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride is sourced from PubChem (CID 172679370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).