2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene

C22H21ClF6O — CID 22080110

IUPAC2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H21ClF6O/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(23)12-17)30-22(28,29)20(24)21(25,26)27/h6-14,20H,2-5H2,1H3
InChIKeyJAUNDWUSSSMGDF-UHFFFAOYSA-N
MW450.85 g/mol
LogP8.17
Rot. Bonds5

About 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene

2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 22080110) has the molecular formula C22H21ClF6O and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID22080110
Molecular FormulaC22H21ClF6O
Molecular Weight450.85 g/mol
Exact Mass450.12
IUPAC Name2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H21ClF6O/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(23)12-17)30-22(28,29)20(24)21(25,26)27/h6-14,20H,2-5H2,1H3
InChIKeyJAUNDWUSSSMGDF-UHFFFAOYSA-N
XLogP8.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene (CID 22080110) is 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene is CC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is JAUNDWUSSSMGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6O/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-11-19(18(23)12-17)30-22(28,29)20(24)21(25,26)27/h6-14,20H,2-5H2,1H3.
What are the key properties of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene?
2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 450.85 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 22080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).