2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile

C12H12F3N3O — CID 88779772

IUPAC2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
SMILESC/C(=N\O)C(NCC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-8(18-19)11(17-6-5-16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11,17,19H,6H2,1H3/b18-8+
InChIKeyFTTWZGSFBWMLSP-QGMBQPNBSA-N
MW271.24 g/mol
LogP2.71
Rot. Bonds4

About 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile

2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile (PubChem CID 88779772) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
PubChem CID88779772
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
SMILESC/C(=N\O)C(NCC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-8(18-19)11(17-6-5-16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11,17,19H,6H2,1H3/b18-8+
InChIKeyFTTWZGSFBWMLSP-QGMBQPNBSA-N
XLogP2.71
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
CID 3046426
2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 124881063
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
CID 95629809
2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile?
The IUPAC name of 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile (CID 88779772) is 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile?
The canonical SMILES for 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile is C/C(=N\O)C(NCC#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile?
The InChIKey is FTTWZGSFBWMLSP-QGMBQPNBSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8(18-19)11(17-6-5-16)9-3-2-4-10(7-9)12(13,14)15/h2-4,7,11,17,19H,6H2,1H3/b18-8+.
What are the key properties of 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile?
2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile has a molecular weight of 271.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile is sourced from PubChem (CID 88779772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).