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

C14H15ClF4 — CID 177192211

IUPAC2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
SMILESCC[C@@H]1C[C@H](c2ccc(F)c(F)c2Cl)CCC1(F)F
InChIInChI=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
InChIKeyQCGGPFJWIXSYOF-RKDXNWHRSA-N
MW294.72 g/mol
LogP5.55
Rot. Bonds2

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 Name2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
PubChem CID177192211
Molecular FormulaC14H15ClF4
Molecular Weight294.72 g/mol
Exact Mass294.08
IUPAC Name2-chloro-1-[(1R,3R)-3-ethyl-4,4-difluorocyclohexyl]-3,4-difluorobenzene
SMILESCC[C@@H]1C[C@H](c2ccc(F)c(F)c2Cl)CCC1(F)F
InChIInChI=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
InChIKeyQCGGPFJWIXSYOF-RKDXNWHRSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.72
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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).