1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene

C21H18F4O — CID 67939624

IUPAC1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene
SMILESCCC1(c2ccc(OC(F)F)c(F)c2)C=CC(c2cccc(F)c2)=CC1
InChIInChI=1S/C21H18F4O/c1-2-21(16-6-7-19(18(23)13-16)26-20(24)25)10-8-14(9-11-21)15-4-3-5-17(22)12-15/h3-10,12-13,20H,2,11H2,1H3
InChIKeyNVBWCLVYIGWGSL-UHFFFAOYSA-N
MW362.37 g/mol
LogP6.26
Rot. Bonds5

About 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene

1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene (PubChem CID 67939624) has the molecular formula C21H18F4O and a molecular weight of 362.37 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene
PubChem CID67939624
Molecular FormulaC21H18F4O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene
SMILESCCC1(c2ccc(OC(F)F)c(F)c2)C=CC(c2cccc(F)c2)=CC1
InChIInChI=1S/C21H18F4O/c1-2-21(16-6-7-19(18(23)13-16)26-20(24)25)10-8-14(9-11-21)15-4-3-5-17(22)12-15/h3-10,12-13,20H,2,11H2,1H3
InChIKeyNVBWCLVYIGWGSL-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 174275169
1-(difluoromethoxy)-2,4-difluorobenzene
CID 18344090
4-(3-fluorophenyl)-1-(piperidin-4-ylmethoxy)cyclohexa-2,4-dien-1-ol;hydrochloride
CID 118125948
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
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CID 141243141
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
4-(difluoromethoxy)-3-fluoro-N-[1-(furan-2-yl)propyl]aniline
CID 62633256
[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
CID 54290430
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
2-[4-(difluoromethoxy)-3-fluorophenyl]-1H-pyridine-2,4-diamine
CID 154265085
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
2-tert-butyl-5-(3-fluorophenyl)-1-methylcycloocta-1,3,5-triene
CID 123911785

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene?
The IUPAC name of 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene (CID 67939624) is 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene is CCC1(c2ccc(OC(F)F)c(F)c2)C=CC(c2cccc(F)c2)=CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene?
The InChIKey is NVBWCLVYIGWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O/c1-2-21(16-6-7-19(18(23)13-16)26-20(24)25)10-8-14(9-11-21)15-4-3-5-17(22)12-15/h3-10,12-13,20H,2,11H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene?
1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene has a molecular weight of 362.37 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[1-ethyl-4-(3-fluorophenyl)cyclohexa-2,4-dien-1-yl]-2-fluorobenzene is sourced from PubChem (CID 67939624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).