2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride

C12H14ClF3N2 — CID 3039455

IUPAC2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCC#N.Cl
InChIInChI=1S/C12H13F3N2.ClH/c1-9(17-6-5-16)7-10-3-2-4-11(8-10)12(13,14)15;/h2-4,8-9,17H,6-7H2,1H3;1H
InChIKeyJLXRGKQAEJXFOB-UHFFFAOYSA-N
MW278.71 g/mol
LogP3.17
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride (PubChem CID 3039455) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride
PubChem CID3039455
Molecular FormulaC12H14ClF3N2
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCC#N.Cl
InChIInChI=1S/C12H13F3N2.ClH/c1-9(17-6-5-16)7-10-3-2-4-11(8-10)12(13,14)15;/h2-4,8-9,17H,6-7H2,1H3;1H
InChIKeyJLXRGKQAEJXFOB-UHFFFAOYSA-N
XLogP3.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride (CID 3039455) is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride is CC(Cc1cccc(C(F)(F)F)c1)NCC#N.Cl.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride?
The InChIKey is JLXRGKQAEJXFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2.ClH/c1-9(17-6-5-16)7-10-3-2-4-11(8-10)12(13,14)15;/h2-4,8-9,17H,6-7H2,1H3;1H.
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride?
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride has a molecular weight of 278.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetonitrile;hydrochloride is sourced from PubChem (CID 3039455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).