1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene

C16H17F3 — CID 144912091

IUPAC1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene
SMILESC=C/C(=C(/F)C(=C)C(C)C)c1c(C)cc(F)cc1F
InChIInChI=1S/C16H17F3/c1-6-13(16(19)11(5)9(2)3)15-10(4)7-12(17)8-14(15)18/h6-9H,1,5H2,2-4H3/b16-13-
InChIKeyNRKAEBQPRQCCMU-SSZFMOIBSA-N
MW266.31 g/mol
LogP5.35
Rot. Bonds4

About 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene

1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene (PubChem CID 144912091) has the molecular formula C16H17F3 and a molecular weight of 266.31 g/mol. Its IUPAC name is 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene.

Molecular Properties

Compound Name1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene
PubChem CID144912091
Molecular FormulaC16H17F3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene
SMILESC=C/C(=C(/F)C(=C)C(C)C)c1c(C)cc(F)cc1F
InChIInChI=1S/C16H17F3/c1-6-13(16(19)11(5)9(2)3)15-10(4)7-12(17)8-14(15)18/h6-9H,1,5H2,2-4H3/b16-13-
InChIKeyNRKAEBQPRQCCMU-SSZFMOIBSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-6-methylbenzoic acid
CID 119005612
N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine
CID 143767764
1-ethenyl-3,5-difluoro-2-(1-fluoroethenyl)benzene
CID 142394213
(4-chloro-3-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 107998445
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
2-[(E)-3,7-dimethyl-5-methylidenenon-3-en-4-yl]-5-fluoro-1-methyl-3-(3-methylbut-1-en-2-yl)benzene
CID 134479253
1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene
CID 142393567
(4-fluoro-2,6-dimethylphenyl)-(2-fluorophenyl)methanone
CID 106876756
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1,5-difluoro-2,3-bis(1,2,2-trifluoroethenyl)benzene
CID 134401266
(3Z)-3,4-difluoro-6-methyl-5-methylidenehepta-1,3-dien-2-amine
CID 142348700

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene?
The IUPAC name of 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene (CID 144912091) is 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene.
What is the SMILES notation for 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene?
The canonical SMILES for 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene is C=C/C(=C(/F)C(=C)C(C)C)c1c(C)cc(F)cc1F.
What is the InChIKey of 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene?
The InChIKey is NRKAEBQPRQCCMU-SSZFMOIBSA-N. The full InChI is InChI=1S/C16H17F3/c1-6-13(16(19)11(5)9(2)3)15-10(4)7-12(17)8-14(15)18/h6-9H,1,5H2,2-4H3/b16-13-.
What are the key properties of 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene?
1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene has a molecular weight of 266.31 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene is sourced from PubChem (CID 144912091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).