4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one

C13H14ClFO2 — CID 118904905

IUPAC4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one
SMILESCOC1(c2ccc(Cl)cc2F)CCC(=O)CC1
InChIInChI=1S/C13H14ClFO2/c1-17-13(6-4-10(16)5-7-13)11-3-2-9(14)8-12(11)15/h2-3,8H,4-7H2,1H3
InChIKeyHQHMFGUFZKLRKW-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.46
Rot. Bonds2

About 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one

4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one (PubChem CID 118904905) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one
PubChem CID118904905
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one
SMILESCOC1(c2ccc(Cl)cc2F)CCC(=O)CC1
InChIInChI=1S/C13H14ClFO2/c1-17-13(6-4-10(16)5-7-13)11-3-2-9(14)8-12(11)15/h2-3,8H,4-7H2,1H3
InChIKeyHQHMFGUFZKLRKW-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one (CID 118904905) is 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one is COC1(c2ccc(Cl)cc2F)CCC(=O)CC1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one?
The InChIKey is HQHMFGUFZKLRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-17-13(6-4-10(16)5-7-13)11-3-2-9(14)8-12(11)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one?
4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one has a molecular weight of 256.70 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-4-methoxycyclohexan-1-one is sourced from PubChem (CID 118904905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).