4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride

C14H13FO — CID 134267997

IUPAC4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride
SMILESC=C(C)/C=C\C(=C)c1ccc(C(=O)F)cc1
InChIInChI=1S/C14H13FO/c1-10(2)4-5-11(3)12-6-8-13(9-7-12)14(15)16/h4-9H,1,3H2,2H3/b5-4-
InChIKeyIRVSCISSIXTLMR-PLNGDYQASA-N
MW216.25 g/mol
LogP3.94
Rot. Bonds4

About 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride

4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride (PubChem CID 134267997) has the molecular formula C14H13FO and a molecular weight of 216.25 g/mol. Its IUPAC name is 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride.

Molecular Properties

Compound Name4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride
PubChem CID134267997
Molecular FormulaC14H13FO
Molecular Weight216.25 g/mol
Exact Mass216.10
IUPAC Name4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride
SMILESC=C(C)/C=C\C(=C)c1ccc(C(=O)F)cc1
InChIInChI=1S/C14H13FO/c1-10(2)4-5-11(3)12-6-8-13(9-7-12)14(15)16/h4-9H,1,3H2,2H3/b5-4-
InChIKeyIRVSCISSIXTLMR-PLNGDYQASA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
(3Z,7Z)-2-fluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143485598
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
CID 142253837
1-[(E)-1,2-difluoroethenyl]-4-[(3Z,6E)-6,7-difluoro-5-methylidenehepta-1,3,6-trien-2-yl]benzene
CID 138465045
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516
1-ethyl-4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]benzene
CID 142017395
ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene;toluene
CID 144678741
1-ethyl-4-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]benzene;methane
CID 142017394
1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144724093
benzoyl fluoride;tetrahydrofluoride
CID 139728839
1,2-dimethoxy-4-[(3Z)-6-methyl-5-methylidenehepta-1,3,6-trien-2-yl]benzene
CID 89224685

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride?
The IUPAC name of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride (CID 134267997) is 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride.
What is the SMILES notation for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride?
The canonical SMILES for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride is C=C(C)/C=C\C(=C)c1ccc(C(=O)F)cc1.
What is the InChIKey of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride?
The InChIKey is IRVSCISSIXTLMR-PLNGDYQASA-N. The full InChI is InChI=1S/C14H13FO/c1-10(2)4-5-11(3)12-6-8-13(9-7-12)14(15)16/h4-9H,1,3H2,2H3/b5-4-.
What are the key properties of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride?
4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride has a molecular weight of 216.25 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]benzoyl fluoride is sourced from PubChem (CID 134267997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).