5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene

C21H29ClF2 — CID 18656459

IUPAC5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(C2CCC(CC/C=C/Cl)CC2)cc1F
InChIInChI=1S/C21H29ClF2/c1-2-3-4-8-19-20(23)14-18(15-21(19)24)17-11-9-16(10-12-17)7-5-6-13-22/h6,13-17H,2-5,7-12H2,1H3/b13-6+
InChIKeyJFIHFYKEERRGQT-AWNIVKPZSA-N
MW354.91 g/mol
LogP7.50
Rot. Bonds8

About 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene

5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene (PubChem CID 18656459) has the molecular formula C21H29ClF2 and a molecular weight of 354.91 g/mol. Its IUPAC name is 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene.

Molecular Properties

Compound Name5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene
PubChem CID18656459
Molecular FormulaC21H29ClF2
Molecular Weight354.91 g/mol
Exact Mass354.19
IUPAC Name5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(C2CCC(CC/C=C/Cl)CC2)cc1F
InChIInChI=1S/C21H29ClF2/c1-2-3-4-8-19-20(23)14-18(15-21(19)24)17-11-9-16(10-12-17)7-5-6-13-22/h6,13-17H,2-5,7-12H2,1H3/b13-6+
InChIKeyJFIHFYKEERRGQT-AWNIVKPZSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.91
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,3-difluoro-2-(fluoromethyl)-5-[4-[(E)-6,6,6-trifluorohex-3-enyl]cyclohexyl]benzene
CID 19695580
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837291
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The IUPAC name of 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene (CID 18656459) is 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene.
What is the SMILES notation for 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The canonical SMILES for 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene is CCCCCc1c(F)cc(C2CCC(CC/C=C/Cl)CC2)cc1F.
What is the InChIKey of 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The InChIKey is JFIHFYKEERRGQT-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H29ClF2/c1-2-3-4-8-19-20(23)14-18(15-21(19)24)17-11-9-16(10-12-17)7-5-6-13-22/h6,13-17H,2-5,7-12H2,1H3/b13-6+.
What are the key properties of 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene?
5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene has a molecular weight of 354.91 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene is sourced from PubChem (CID 18656459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).