4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene

C21H19ClF4O — CID 54283723

IUPAC4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(C3CCC(C=CCl)CC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C21H19ClF4O/c22-12-11-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-10-20(19(23)13-18)27-21(24,25)26/h5-15H,1-4H2
InChIKeyRSPQVENBWONZTR-UHFFFAOYSA-N
MW398.83 g/mol
LogP7.42
Rot. Bonds4

About 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene

4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 54283723) has the molecular formula C21H19ClF4O and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID54283723
Molecular FormulaC21H19ClF4O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESFc1cc(-c2ccc(C3CCC(C=CCl)CC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C21H19ClF4O/c22-12-11-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-10-20(19(23)13-18)27-21(24,25)26/h5-15H,1-4H2
InChIKeyRSPQVENBWONZTR-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene (CID 54283723) is 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene is Fc1cc(-c2ccc(C3CCC(C=CCl)CC3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is RSPQVENBWONZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4O/c22-12-11-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-10-20(19(23)13-18)27-21(24,25)26/h5-15H,1-4H2.
What are the key properties of 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene?
4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 398.83 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-chloroethenyl)cyclohexyl]phenyl]-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 54283723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).