4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile

C14H13BrFN — CID 145051101

IUPAC4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile
SMILESC/C=C(Br)\C=C(\C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C14H13BrFN/c1-3-13(15)7-10(2)6-12-5-4-11(9-17)8-14(12)16/h3-5,7-8H,6H2,1-2H3/b10-7-,13-3+
InChIKeyPWHDWKGMVCVSKA-GBNOFXTISA-N
MW294.17 g/mol
LogP4.48
Rot. Bonds3

About 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile

4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile (PubChem CID 145051101) has the molecular formula C14H13BrFN and a molecular weight of 294.17 g/mol. Its IUPAC name is 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile
PubChem CID145051101
Molecular FormulaC14H13BrFN
Molecular Weight294.17 g/mol
Exact Mass293.02
IUPAC Name4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile
SMILESC/C=C(Br)\C=C(\C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C14H13BrFN/c1-3-13(15)7-10(2)6-12-5-4-11(9-17)8-14(12)16/h3-5,7-8H,6H2,1-2H3/b10-7-,13-3+
InChIKeyPWHDWKGMVCVSKA-GBNOFXTISA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
3-fluoro-4-(isocyanomethyl)benzonitrile
CID 169008630
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile (CID 145051101) is 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile is C/C=C(Br)\C=C(\C)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile?
The InChIKey is PWHDWKGMVCVSKA-GBNOFXTISA-N. The full InChI is InChI=1S/C14H13BrFN/c1-3-13(15)7-10(2)6-12-5-4-11(9-17)8-14(12)16/h3-5,7-8H,6H2,1-2H3/b10-7-,13-3+.
What are the key properties of 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile?
4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile has a molecular weight of 294.17 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-4-bromo-2-methylhexa-2,4-dienyl]-3-fluorobenzonitrile is sourced from PubChem (CID 145051101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).