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

C17H16F8O — CID 54522431

IUPAC1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESFc1cc(C2CCC(C=CCC(F)(F)F)CC2)cc(F)c1OC(F)(F)F
InChIInChI=1S/C17H16F8O/c18-13-8-12(9-14(19)15(13)26-17(23,24)25)11-5-3-10(4-6-11)2-1-7-16(20,21)22/h1-2,8-11H,3-7H2
InChIKeyYQTKXHJZGJVPMT-UHFFFAOYSA-N
MW388.30 g/mol
LogP6.65
Rot. Bonds4

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

1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene (PubChem CID 54522431) has the molecular formula C17H16F8O and a molecular weight of 388.30 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
PubChem CID54522431
Molecular FormulaC17H16F8O
Molecular Weight388.30 g/mol
Exact Mass388.11
IUPAC Name1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESFc1cc(C2CCC(C=CCC(F)(F)F)CC2)cc(F)c1OC(F)(F)F
InChIInChI=1S/C17H16F8O/c18-13-8-12(9-14(19)15(13)26-17(23,24)25)11-5-3-10(4-6-11)2-1-7-16(20,21)22/h1-2,8-11H,3-7H2
InChIKeyYQTKXHJZGJVPMT-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 56.65
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
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
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]-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045362
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
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
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
CID 21057423
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 54386201
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene (CID 54522431) is 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene is Fc1cc(C2CCC(C=CCC(F)(F)F)CC2)cc(F)c1OC(F)(F)F.
What is the InChIKey of 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The InChIKey is YQTKXHJZGJVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F8O/c18-13-8-12(9-14(19)15(13)26-17(23,24)25)11-5-3-10(4-6-11)2-1-7-16(20,21)22/h1-2,8-11H,3-7H2.
What are the key properties of 1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene has a molecular weight of 388.30 g/mol, XLogP of 6.65, 4 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-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 54522431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).