1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile

C17H13F3N2O — CID 56958253

IUPAC1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
SMILESC=C(C(C)=O)[C@@H](c1ccc(C(F)(F)F)cc1)n1cccc1C#N
InChIInChI=1S/C17H13F3N2O/c1-11(12(2)23)16(22-9-3-4-15(22)10-21)13-5-7-14(8-6-13)17(18,19)20/h3-9,16H,1H2,2H3/t16-/m0/s1
InChIKeyUENBLBDFHLNNKG-INIZCTEOSA-N
MW318.30 g/mol
LogP4.11
Rot. Bonds4

About 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile

1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile (PubChem CID 56958253) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
PubChem CID56958253
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
SMILESC=C(C(C)=O)[C@@H](c1ccc(C(F)(F)F)cc1)n1cccc1C#N
InChIInChI=1S/C17H13F3N2O/c1-11(12(2)23)16(22-9-3-4-15(22)10-21)13-5-7-14(8-6-13)17(18,19)20/h3-9,16H,1H2,2H3/t16-/m0/s1
InChIKeyUENBLBDFHLNNKG-INIZCTEOSA-N
XLogP4.11
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
CID 56957634
1-(1-hydroxypropan-2-yl)pyrrole-2-carbonitrile
CID 126976021
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
1-[(2S)-2-bromopropanoyl]pyrrole-2-carbonitrile
CID 141169546
(4R)-4-[dimethyl(phenyl)silyl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 16757036
3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
CID 175129271
N,2-dimethyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 105005111
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile (CID 56958253) is 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile is C=C(C(C)=O)[C@@H](c1ccc(C(F)(F)F)cc1)n1cccc1C#N.
What is the InChIKey of 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile?
The InChIKey is UENBLBDFHLNNKG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-11(12(2)23)16(22-9-3-4-15(22)10-21)13-5-7-14(8-6-13)17(18,19)20/h3-9,16H,1H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile?
1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile has a molecular weight of 318.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 56958253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).