4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene

C21H27F3O — CID 143875207

IUPAC4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCc1ccc(C)c(F)c1
InChIInChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)14(3)7-9-16(5)25-12-18-10-8-15(4)19(22)11-18/h8,10-11,14,16H,1,6-7,9,12H2,2-5H3/b21-20-
InChIKeyIHJIABPUGXUAQW-MRCUWXFGSA-N
MW352.44 g/mol
LogP6.74
Rot. Bonds9

About 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene

4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene (PubChem CID 143875207) has the molecular formula C21H27F3O and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene
PubChem CID143875207
Molecular FormulaC21H27F3O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCc1ccc(C)c(F)c1
InChIInChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)14(3)7-9-16(5)25-12-18-10-8-15(4)19(22)11-18/h8,10-11,14,16H,1,6-7,9,12H2,2-5H3/b21-20-
InChIKeyIHJIABPUGXUAQW-MRCUWXFGSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene (CID 143875207) is 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene is C=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)OCc1ccc(C)c(F)c1.
What is the InChIKey of 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene?
The InChIKey is IHJIABPUGXUAQW-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H27F3O/c1-13(2)20(23)21(24)17(6)14(3)7-9-16(5)25-12-18-10-8-15(4)19(22)11-18/h8,10-11,14,16H,1,6-7,9,12H2,2-5H3/b21-20-.
What are the key properties of 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene?
4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene has a molecular weight of 352.44 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7Z)-7,8-difluoro-5,9-dimethyl-6-methylidenedeca-7,9-dien-2-yl]oxymethyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 143875207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).