2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene

C13H14ClF3 — CID 177192079

IUPAC2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene
SMILESC[C@@H]1CC(c2ccc(F)cc2Cl)CCC1(F)F
InChIInChI=1S/C13H14ClF3/c1-8-6-9(4-5-13(8,16)17)11-3-2-10(15)7-12(11)14/h2-3,7-9H,4-6H2,1H3/t8-,9?/m1/s1
InChIKeyMFHAKVSZSSJULR-VEDVMXKPSA-N
MW262.70 g/mol
LogP5.02
Rot. Bonds1

About 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene

2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene (PubChem CID 177192079) has the molecular formula C13H14ClF3 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene
PubChem CID177192079
Molecular FormulaC13H14ClF3
Molecular Weight262.70 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene
SMILESC[C@@H]1CC(c2ccc(F)cc2Cl)CCC1(F)F
InChIInChI=1S/C13H14ClF3/c1-8-6-9(4-5-13(8,16)17)11-3-2-10(15)7-12(11)14/h2-3,7-9H,4-6H2,1H3/t8-,9?/m1/s1
InChIKeyMFHAKVSZSSJULR-VEDVMXKPSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene?
The IUPAC name of 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene (CID 177192079) is 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene is C[C@@H]1CC(c2ccc(F)cc2Cl)CCC1(F)F.
What is the InChIKey of 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene?
The InChIKey is MFHAKVSZSSJULR-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H14ClF3/c1-8-6-9(4-5-13(8,16)17)11-3-2-10(15)7-12(11)14/h2-3,7-9H,4-6H2,1H3/t8-,9?/m1/s1.
What are the key properties of 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene?
2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene has a molecular weight of 262.70 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 177192079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).