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

C19H22F6 — CID 19695329

IUPAC1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
SMILESFCC/C=C/C1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H22F6/c20-10-2-1-3-13-4-6-14(7-5-13)8-9-15-11-16(21)18(17(22)12-15)19(23,24)25/h1,3,11-14H,2,4-10H2/b3-1+
InChIKeyBMZDPFBENAIRTR-HNQUOIGGSA-N
MW364.37 g/mol
LogP6.64
Rot. Bonds6

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

1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene (PubChem CID 19695329) has the molecular formula C19H22F6 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
PubChem CID19695329
Molecular FormulaC19H22F6
Molecular Weight364.37 g/mol
Exact Mass364.16
IUPAC Name1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
SMILESFCC/C=C/C1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H22F6/c20-10-2-1-3-13-4-6-14(7-5-13)8-9-15-11-16(21)18(17(22)12-15)19(23,24)25/h1,3,11-14H,2,4-10H2/b3-1+
InChIKeyBMZDPFBENAIRTR-HNQUOIGGSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54406260
5-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18656529
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695183
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene (CID 19695329) is 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene is FCC/C=C/C1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene?
The InChIKey is BMZDPFBENAIRTR-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H22F6/c20-10-2-1-3-13-4-6-14(7-5-13)8-9-15-11-16(21)18(17(22)12-15)19(23,24)25/h1,3,11-14H,2,4-10H2/b3-1+.
What are the key properties of 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene has a molecular weight of 364.37 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 19695329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).