5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

C24H21F7O2 — CID 123641656

IUPAC5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESCC=CC1CCC(C(F)(F)Oc2cc(F)c(-c3ccc(OC(F)=C(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C24H21F7O2/c1-2-3-14-4-8-16(9-5-14)24(30,31)33-18-12-19(25)21(20(26)13-18)15-6-10-17(11-7-15)32-23(29)22(27)28/h2-3,6-7,10-14,16H,4-5,8-9H2,1H3
InChIKeyRBSNGNVXTPDCCC-UHFFFAOYSA-N
MW474.42 g/mol
LogP8.40
Rot. Bonds7

About 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (PubChem CID 123641656) has the molecular formula C24H21F7O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.

Molecular Properties

Compound Name5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
PubChem CID123641656
Molecular FormulaC24H21F7O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESCC=CC1CCC(C(F)(F)Oc2cc(F)c(-c3ccc(OC(F)=C(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C24H21F7O2/c1-2-3-14-4-8-16(9-5-14)24(30,31)33-18-12-19(25)21(20(26)13-18)15-6-10-17(11-7-15)32-23(29)22(27)28/h2-3,6-7,10-14,16H,4-5,8-9H2,1H3
InChIKeyRBSNGNVXTPDCCC-UHFFFAOYSA-N
XLogP8.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The IUPAC name of 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (CID 123641656) is 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.
What is the SMILES notation for 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The canonical SMILES for 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is CC=CC1CCC(C(F)(F)Oc2cc(F)c(-c3ccc(OC(F)=C(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The InChIKey is RBSNGNVXTPDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7O2/c1-2-3-14-4-8-16(9-5-14)24(30,31)33-18-12-19(25)21(20(26)13-18)15-6-10-17(11-7-15)32-23(29)22(27)28/h2-3,6-7,10-14,16H,4-5,8-9H2,1H3.
What are the key properties of 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene has a molecular weight of 474.42 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(4-prop-1-enylcyclohexyl)methoxy]-1,3-difluoro-2-[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is sourced from PubChem (CID 123641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).