(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile

C21H17F3N2O — CID 10317065

IUPAC(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
SMILESCN(C)/C=C(\C=C(\C#N)C(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O/c1-26(2)14-18(16-9-6-10-19(12-16)21(22,23)24)11-17(13-25)20(27)15-7-4-3-5-8-15/h3-12,14H,1-2H3/b17-11-,18-14+
InChIKeyYCRLZDQANLYRBB-DFCFSEMPSA-N
MW370.37 g/mol
LogP4.94
Rot. Bonds5

About (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile

(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile (PubChem CID 10317065) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
PubChem CID10317065
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
SMILESCN(C)/C=C(\C=C(\C#N)C(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O/c1-26(2)14-18(16-9-6-10-19(12-16)21(22,23)24)11-17(13-25)20(27)15-7-4-3-5-8-15/h3-12,14H,1-2H3/b17-11-,18-14+
InChIKeyYCRLZDQANLYRBB-DFCFSEMPSA-N
XLogP4.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
(E)-2-benzoyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enenitrile
CID 6089642
(Z)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 20838992
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
(E)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 6437916
(E)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 12931828
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
ethyl 2-[2-[2-cyano-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetate
CID 2821204
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile (CID 10317065) is (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile is CN(C)/C=C(\C=C(\C#N)C(=O)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile?
The InChIKey is YCRLZDQANLYRBB-DFCFSEMPSA-N. The full InChI is InChI=1S/C21H17F3N2O/c1-26(2)14-18(16-9-6-10-19(12-16)21(22,23)24)11-17(13-25)20(27)15-7-4-3-5-8-15/h3-12,14H,1-2H3/b17-11-,18-14+.
What are the key properties of (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile?
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile has a molecular weight of 370.37 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile is sourced from PubChem (CID 10317065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).