1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene

C24H31F5O — CID 67589680

IUPAC1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESC/C=C/C1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H31F5O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h2-3,14-19H,4-13H2,1H3/b3-2+
InChIKeyYPAGKUGIUYFQFO-NSCUHMNNSA-N
MW430.50 g/mol
LogP8.30
Rot. Bonds6

About 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene (PubChem CID 67589680) has the molecular formula C24H31F5O and a molecular weight of 430.50 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
PubChem CID67589680
Molecular FormulaC24H31F5O
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Name1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESC/C=C/C1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H31F5O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h2-3,14-19H,4-13H2,1H3/b3-2+
InChIKeyYPAGKUGIUYFQFO-NSCUHMNNSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54522431
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
5-[1,1-difluoro-2-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenoxy]ethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123410431
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene (CID 67589680) is 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene is C/C=C/C1CCC(CCC2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene?
The InChIKey is YPAGKUGIUYFQFO-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H31F5O/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h2-3,14-19H,4-13H2,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene has a molecular weight of 430.50 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 67589680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).