4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile

C14H12F3NO2 — CID 76865709

IUPAC4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
SMILESCC(C)C(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2/c1-9(2)13(19)11(8-18)7-10-3-5-12(6-4-10)20-14(15,16)17/h3-7,9H,1-2H3
InChIKeySHMWXKYOYDNCBW-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.72
Rot. Bonds4

About 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile

4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile (PubChem CID 76865709) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile.

Molecular Properties

Compound Name4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
PubChem CID76865709
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
SMILESCC(C)C(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2/c1-9(2)13(19)11(8-18)7-10-3-5-12(6-4-10)20-14(15,16)17/h3-7,9H,1-2H3
InChIKeySHMWXKYOYDNCBW-UHFFFAOYSA-N
XLogP3.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.72
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'}

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
(E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 153251222
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile?
The IUPAC name of 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile (CID 76865709) is 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile.
What is the SMILES notation for 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile?
The canonical SMILES for 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile is CC(C)C(=O)C(C#N)=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile?
The InChIKey is SHMWXKYOYDNCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-9(2)13(19)11(8-18)7-10-3-5-12(6-4-10)20-14(15,16)17/h3-7,9H,1-2H3.
What are the key properties of 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile?
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile has a molecular weight of 283.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile is sourced from PubChem (CID 76865709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).