2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene

C21H25ClF2 — CID 173348223

IUPAC2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#CC2CCC(C=CCl)CC2)c(F)c1
InChIInChI=1S/C21H25ClF2/c1-2-3-4-5-18-14-20(23)19(21(24)15-18)11-10-16-6-8-17(9-7-16)12-13-22/h12-17H,2-9H2,1H3
InChIKeyDQQJHFGFDOTLFB-UHFFFAOYSA-N
MW350.88 g/mol
LogP6.61
Rot. Bonds5

About 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene

2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 173348223) has the molecular formula C21H25ClF2 and a molecular weight of 350.88 g/mol. Its IUPAC name is 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

Compound Name2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
PubChem CID173348223
Molecular FormulaC21H25ClF2
Molecular Weight350.88 g/mol
Exact Mass350.16
IUPAC Name2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#CC2CCC(C=CCl)CC2)c(F)c1
InChIInChI=1S/C21H25ClF2/c1-2-3-4-5-18-14-20(23)19(21(24)15-18)11-10-16-6-8-17(9-7-16)12-13-22/h12-17H,2-9H2,1H3
InChIKeyDQQJHFGFDOTLFB-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847124
1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene
CID 67650802
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70209618
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
CID 54194116
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
1,3-difluoro-2,5-dipentylbenzene
CID 138738043
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The IUPAC name of 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene (CID 173348223) is 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene.
What is the SMILES notation for 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The canonical SMILES for 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C#CC2CCC(C=CCl)CC2)c(F)c1.
What is the InChIKey of 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
The InChIKey is DQQJHFGFDOTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2/c1-2-3-4-5-18-14-20(23)19(21(24)15-18)11-10-16-6-8-17(9-7-16)12-13-22/h12-17H,2-9H2,1H3.
What are the key properties of 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene?
2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 350.88 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 173348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).