1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene

C25H26ClF7O — CID 22080357

IUPAC1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene
SMILESCCC1CCC(c2ccc(CCc3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C25H26ClF7O/c1-2-15-3-7-17(8-4-15)19-11-10-18(21(27)14-19)9-5-16-6-12-22(20(26)13-16)34-25(32,33)23(28)24(29,30)31/h6,10-15,17,23H,2-5,7-9H2,1H3
InChIKeyODCCCPHZBOCEAK-UHFFFAOYSA-N
MW510.92 g/mol
LogP8.82
Rot. Bonds8

About 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene

1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene (PubChem CID 22080357) has the molecular formula C25H26ClF7O and a molecular weight of 510.92 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene
PubChem CID22080357
Molecular FormulaC25H26ClF7O
Molecular Weight510.92 g/mol
Exact Mass510.16
IUPAC Name1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene
SMILESCCC1CCC(c2ccc(CCc3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C25H26ClF7O/c1-2-15-3-7-17(8-4-15)19-11-10-18(21(27)14-19)9-5-16-6-12-22(20(26)13-16)34-25(32,33)23(28)24(29,30)31/h6,10-15,17,23H,2-5,7-9H2,1H3
InChIKeyODCCCPHZBOCEAK-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.92
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene?
The IUPAC name of 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene (CID 22080357) is 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene.
What is the SMILES notation for 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene?
The canonical SMILES for 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene is CCC1CCC(c2ccc(CCc3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1.
What is the InChIKey of 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene?
The InChIKey is ODCCCPHZBOCEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF7O/c1-2-15-3-7-17(8-4-15)19-11-10-18(21(27)14-19)9-5-16-6-12-22(20(26)13-16)34-25(32,33)23(28)24(29,30)31/h6,10-15,17,23H,2-5,7-9H2,1H3.
What are the key properties of 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene?
1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene has a molecular weight of 510.92 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-ethylcyclohexyl)-2-fluorobenzene is sourced from PubChem (CID 22080357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).