5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene

C20H27ClF2O — CID 54040579

IUPAC5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(C2CCC(OCC=CCl)CC2)cc1F
InChIInChI=1S/C20H27ClF2O/c1-2-3-4-6-18-19(22)13-16(14-20(18)23)15-7-9-17(10-8-15)24-12-5-11-21/h5,11,13-15,17H,2-4,6-10,12H2,1H3
InChIKeyLMANDHRPKWETFX-UHFFFAOYSA-N
MW356.88 g/mol
LogP6.49
Rot. Bonds8

About 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene

5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene (PubChem CID 54040579) has the molecular formula C20H27ClF2O and a molecular weight of 356.88 g/mol. Its IUPAC name is 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene.

Molecular Properties

Compound Name5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene
PubChem CID54040579
Molecular FormulaC20H27ClF2O
Molecular Weight356.88 g/mol
Exact Mass356.17
IUPAC Name5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene
SMILESCCCCCc1c(F)cc(C2CCC(OCC=CCl)CC2)cc1F
InChIInChI=1S/C20H27ClF2O/c1-2-3-4-6-18-19(22)13-16(14-20(18)23)15-7-9-17(10-8-15)24-12-5-11-21/h5,11,13-15,17H,2-4,6-10,12H2,1H3
InChIKeyLMANDHRPKWETFX-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The IUPAC name of 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene (CID 54040579) is 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene.
What is the SMILES notation for 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The canonical SMILES for 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene is CCCCCc1c(F)cc(C2CCC(OCC=CCl)CC2)cc1F.
What is the InChIKey of 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene?
The InChIKey is LMANDHRPKWETFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2O/c1-2-3-4-6-18-19(22)13-16(14-20(18)23)15-7-9-17(10-8-15)24-12-5-11-21/h5,11,13-15,17H,2-4,6-10,12H2,1H3.
What are the key properties of 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene?
5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene has a molecular weight of 356.88 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloroprop-2-enoxy)cyclohexyl]-1,3-difluoro-2-pentylbenzene is sourced from PubChem (CID 54040579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).