2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene

C23H21ClF8O — CID 22080383

IUPAC2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene
SMILESCCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C23H21ClF8O/c1-2-12-3-5-13(6-4-12)15-10-17(25)20(18(26)11-15)14-7-8-19(16(24)9-14)33-23(31,32)21(27)22(28,29)30/h7-13,21H,2-6H2,1H3
InChIKeyGXPOROYJVWHOLC-UHFFFAOYSA-N
MW500.86 g/mol
LogP8.84
Rot. Bonds6

About 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene

2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene (PubChem CID 22080383) has the molecular formula C23H21ClF8O and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene
PubChem CID22080383
Molecular FormulaC23H21ClF8O
Molecular Weight500.86 g/mol
Exact Mass500.12
IUPAC Name2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene
SMILESCCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C23H21ClF8O/c1-2-12-3-5-13(6-4-12)15-10-17(25)20(18(26)11-15)14-7-8-19(16(24)9-14)33-23(31,32)21(27)22(28,29)30/h7-13,21H,2-6H2,1H3
InChIKeyGXPOROYJVWHOLC-UHFFFAOYSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene?
The IUPAC name of 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene (CID 22080383) is 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene is CCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1.
What is the InChIKey of 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene?
The InChIKey is GXPOROYJVWHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF8O/c1-2-12-3-5-13(6-4-12)15-10-17(25)20(18(26)11-15)14-7-8-19(16(24)9-14)33-23(31,32)21(27)22(28,29)30/h7-13,21H,2-6H2,1H3.
What are the key properties of 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene?
2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene has a molecular weight of 500.86 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-ethylcyclohexyl)-1,3-difluorobenzene is sourced from PubChem (CID 22080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).