3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one

C13H14ClFO2 — CID 103039510

IUPAC3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C13H14ClFO2/c1-17-13(9-3-4-9)12(16)7-8-2-5-11(15)10(14)6-8/h2,5-6,9,13H,3-4,7H2,1H3
InChIKeyPONRUPDKRSTIPB-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.02
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one

3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one (PubChem CID 103039510) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one
PubChem CID103039510
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one
SMILESCOC(C(=O)Cc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C13H14ClFO2/c1-17-13(9-3-4-9)12(16)7-8-2-5-11(15)10(14)6-8/h2,5-6,9,13H,3-4,7H2,1H3
InChIKeyPONRUPDKRSTIPB-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one (CID 103039510) is 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one is COC(C(=O)Cc1ccc(F)c(Cl)c1)C1CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one?
The InChIKey is PONRUPDKRSTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-17-13(9-3-4-9)12(16)7-8-2-5-11(15)10(14)6-8/h2,5-6,9,13H,3-4,7H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one?
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one has a molecular weight of 256.70 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one is sourced from PubChem (CID 103039510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).