1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene

C24H24ClF7O — CID 22080386

IUPAC1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C24H24ClF7O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(25)21(20(26)13-18)33-24(31,32)22(27)23(28,29)30/h8-15,22H,2-7H2,1H3
InChIKeyREYTXOVCIXDBFJ-UHFFFAOYSA-N
MW496.89 g/mol
LogP9.09
Rot. Bonds7

About 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene

1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 22080386) has the molecular formula C24H24ClF7O and a molecular weight of 496.89 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID22080386
Molecular FormulaC24H24ClF7O
Molecular Weight496.89 g/mol
Exact Mass496.14
IUPAC Name1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C24H24ClF7O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(25)21(20(26)13-18)33-24(31,32)22(27)23(28,29)30/h8-15,22H,2-7H2,1H3
InChIKeyREYTXOVCIXDBFJ-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene (CID 22080386) is 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is REYTXOVCIXDBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF7O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(25)21(20(26)13-18)33-24(31,32)22(27)23(28,29)30/h8-15,22H,2-7H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene?
1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 496.89 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 22080386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).