(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate

C17H8F5NO2 — CID 59264015

IUPAC(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate
SMILESCc1cc(F)c(C(F)=C(F)C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C17H8F5NO2/c1-8-4-12(19)14(13(20)5-8)15(21)16(22)17(24)25-10-3-2-9(7-23)11(18)6-10/h2-6H,1H3
InChIKeyMQSFLGNHWUATKC-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.50
Rot. Bonds3

About (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate

(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate (PubChem CID 59264015) has the molecular formula C17H8F5NO2 and a molecular weight of 353.25 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate
PubChem CID59264015
Molecular FormulaC17H8F5NO2
Molecular Weight353.25 g/mol
Exact Mass353.05
IUPAC Name(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate
SMILESCc1cc(F)c(C(F)=C(F)C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C17H8F5NO2/c1-8-4-12(19)14(13(20)5-8)15(21)16(22)17(24)25-10-3-2-9(7-23)11(18)6-10/h2-6H,1H3
InChIKeyMQSFLGNHWUATKC-UHFFFAOYSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
CID 59264016
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
CID 139884234
CID 66974147
CID 66974147
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate (CID 59264015) is (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate is Cc1cc(F)c(C(F)=C(F)C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate?
The InChIKey is MQSFLGNHWUATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F5NO2/c1-8-4-12(19)14(13(20)5-8)15(21)16(22)17(24)25-10-3-2-9(7-23)11(18)6-10/h2-6H,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate?
(4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate has a molecular weight of 353.25 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 3-(2,6-difluoro-4-methylphenyl)-2,3-difluoroprop-2-enoate is sourced from PubChem (CID 59264015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).