(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile

C10H11F3N2O2 — CID 163475597

IUPAC(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile
SMILESC=C/C(=C(\C)C(F)(F)F)C(CC#N)C[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O2/c1-3-9(7(2)10(11,12)13)8(4-5-14)6-15(16)17/h3,8H,1,4,6H2,2H3/b9-7-
InChIKeyCACXCFQGEOSVDS-CLFYSBASSA-N
MW248.20 g/mol
LogP2.86
Rot. Bonds5

About (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile

(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile (PubChem CID 163475597) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile.

Molecular Properties

Compound Name(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile
PubChem CID163475597
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile
SMILESC=C/C(=C(\C)C(F)(F)F)C(CC#N)C[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O2/c1-3-9(7(2)10(11,12)13)8(4-5-14)6-15(16)17/h3,8H,1,4,6H2,2H3/b9-7-
InChIKeyCACXCFQGEOSVDS-CLFYSBASSA-N
XLogP2.86
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-(nitromethyl)butanenitrile
CID 18983392
2-(nitromethyl)pent-4-enenitrile
CID 88801854
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
2,2-dimethyl-3-nitrobutanenitrile
CID 14112823
N-[(E,2R)-1-cyanopent-3-en-2-yl]-2,2,2-trifluoroacetamide
CID 125476744
2,2-difluoro-2-nitroacetonitrile
CID 12695934
ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
CID 143153709
nitric acid;prop-2-enenitrile
CID 157263190
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232
2-[(2S)-3-methyl-1-nitrobutan-2-yl]propanedinitrile
CID 125477296
ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
CID 11623170

Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile?
The IUPAC name of (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile (CID 163475597) is (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile.
What is the SMILES notation for (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile?
The canonical SMILES for (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile is C=C/C(=C(\C)C(F)(F)F)C(CC#N)C[N+](=O)[O-].
What is the InChIKey of (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile?
The InChIKey is CACXCFQGEOSVDS-CLFYSBASSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-3-9(7(2)10(11,12)13)8(4-5-14)6-15(16)17/h3,8H,1,4,6H2,2H3/b9-7-.
What are the key properties of (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile?
(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile has a molecular weight of 248.20 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile is sourced from PubChem (CID 163475597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).