1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene

C16H19ClF2O — CID 143821383

IUPAC1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene
SMILESCc1ccc(CCCOC2C(F)=CCC(F)C2Cl)cc1
InChIInChI=1S/C16H19ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h4-7,9,13,15-16H,2-3,8,10H2,1H3
InChIKeyJWYGIRPYHMZKRG-UHFFFAOYSA-N
MW300.78 g/mol
LogP4.52
Rot. Bonds5

About 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene

1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene (PubChem CID 143821383) has the molecular formula C16H19ClF2O and a molecular weight of 300.78 g/mol. Its IUPAC name is 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene
PubChem CID143821383
Molecular FormulaC16H19ClF2O
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene
SMILESCc1ccc(CCCOC2C(F)=CCC(F)C2Cl)cc1
InChIInChI=1S/C16H19ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h4-7,9,13,15-16H,2-3,8,10H2,1H3
InChIKeyJWYGIRPYHMZKRG-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene?
The IUPAC name of 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene (CID 143821383) is 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene?
The canonical SMILES for 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene is Cc1ccc(CCCOC2C(F)=CCC(F)C2Cl)cc1.
What is the InChIKey of 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene?
The InChIKey is JWYGIRPYHMZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h4-7,9,13,15-16H,2-3,8,10H2,1H3.
What are the key properties of 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene?
1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene has a molecular weight of 300.78 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-2,5-difluorocyclohex-2-en-1-yl)oxypropyl]-4-methylbenzene is sourced from PubChem (CID 143821383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).