2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene

C₁₄H₁₅ClF₄ — CID 177192211

About 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene

2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene (PubChem CID 177192211) has the molecular formula C₁₄H₁₅ClF₄ and a molecular weight of 294.72 g/mol. Its IUPAC name is 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene.

Molecular Properties

• Compound Name: 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
• PubChem CID: 177192211
• Molecular Formula: C₁₄H₁₅ClF₄
• Molecular Weight: 294.72 g/mol
• Exact Mass: 294.08
• IUPAC Name: 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
• SMILES: CC[C@@H]1C[C@H](c2ccc(F)c(F)c2Cl)CCC1(F)F
• InChI: InChI=1S/C14H15ClF4/c1-2-9-7-8(5-6-14(9,18)19)10-3-4-11(16)13(17)12(10)15/h3-4,8-9H,2,5-7H2,1H3/t8-,9-/m1/s1
• InChIKey: QCGGPFJWIXSYOF-RKDXNWHRSA-N
• XLogP: 5.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	294.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene?

The IUPAC name of 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene (CID 177192211) is 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene.

What is the SMILES notation for 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene?

The canonical SMILES for 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene is CC[C@@H]1C[C@H](c2ccc(F)c(F)c2Cl)CCC1(F)F.

What is the InChIKey of 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene?

The InChIKey is QCGGPFJWIXSYOF-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15ClF4/c1-2-9-7-8(5-6-14(9,18)19)10-3-4-11(16)13(17)12(10)15/h3-4,8-9H,2,5-7H2,1H3/t8-,9-/m1/s1.

What are the key properties of 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene?

2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene has a molecular weight of 294.72 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene is sourced from PubChem (CID 177192211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177192211 — identifiers, structure, computed properties (public domain)

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