(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile

C13H16FNO — CID 143625149

IUPAC(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile
SMILESC=C(C(F)=CC/C(C=O)=C\C)C(C)(C)C#N
InChIInChI=1S/C13H16FNO/c1-5-11(8-16)6-7-12(14)10(2)13(3,4)9-15/h5,7-8H,2,6H2,1,3-4H3/b11-5+,12-7?
InChIKeyHHMRFBWYTAPREF-QYSZPDDDSA-N
MW221.27 g/mol
LogP3.48
Rot. Bonds5

About (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile

(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile (PubChem CID 143625149) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile.

Molecular Properties

Compound Name(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile
PubChem CID143625149
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile
SMILESC=C(C(F)=CC/C(C=O)=C\C)C(C)(C)C#N
InChIInChI=1S/C13H16FNO/c1-5-11(8-16)6-7-12(14)10(2)13(3,4)9-15/h5,7-8H,2,6H2,1,3-4H3/b11-5+,12-7?
InChIKeyHHMRFBWYTAPREF-QYSZPDDDSA-N
XLogP3.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)but-2-enal
CID 54024247
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CID 154411588
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CID 89046052
2-fluoro-2-methylpropanenitrile
CID 10129896
(Z)-2-formylpent-2-enenitrile
CID 166820774
(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal
CID 143603950
(2R)-2-formyl-3-hydroxy-2-methylpropanenitrile
CID 102204106
(3E)-2,3,6-trifluorohepta-1,3,6-triene
CID 126636696
2-methylprop-2-enal;thiocyanic acid
CID 174678283
prop-1-enyl 2-cyano-2-methylpropanoate
CID 139826743
N-[(2-cyano-2-methylpropanoyl)amino]formamide
CID 130628791
1-[(3E)-3-fluorohexa-1,3-dien-2-yl]-1,2-dimethylhydrazine
CID 135202533

Frequently Asked Questions

What is the IUPAC name of (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile?
The IUPAC name of (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile (CID 143625149) is (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile.
What is the SMILES notation for (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile?
The canonical SMILES for (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile is C=C(C(F)=CC/C(C=O)=C\C)C(C)(C)C#N.
What is the InChIKey of (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile?
The InChIKey is HHMRFBWYTAPREF-QYSZPDDDSA-N. The full InChI is InChI=1S/C13H16FNO/c1-5-11(8-16)6-7-12(14)10(2)13(3,4)9-15/h5,7-8H,2,6H2,1,3-4H3/b11-5+,12-7?.
What are the key properties of (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile?
(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile has a molecular weight of 221.27 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile is sourced from PubChem (CID 143625149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).