1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one

C13H16F2O2 — CID 114966814

IUPAC1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H16F2O2/c1-9(2)7-8-11(16)10-5-3-4-6-12(10)17-13(14)15/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNOCHLPSGDMQXSV-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one

1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one (PubChem CID 114966814) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one
PubChem CID114966814
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H16F2O2/c1-9(2)7-8-11(16)10-5-3-4-6-12(10)17-13(14)15/h3-6,9,13H,7-8H2,1-2H3
InChIKeyNOCHLPSGDMQXSV-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
1-[2-(difluoromethoxy)phenyl]-2-phenylethanone
CID 61079927
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
2-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418621
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
2-(difluoromethoxy)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65309961
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691716
N-(4-bromopentyl)-2-(difluoromethoxy)benzamide
CID 106130417
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
N-(2-amino-4-methylpentyl)-2-(difluoromethoxy)benzamide
CID 107158740
N-(4-amino-2-methylbutyl)-2-(difluoromethoxy)benzamide
CID 66091129
2-(difluoromethoxy)-N-(3-oxopentan-2-yl)benzamide
CID 64991633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one (CID 114966814) is 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one is CC(C)CCC(=O)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one?
The InChIKey is NOCHLPSGDMQXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-9(2)7-8-11(16)10-5-3-4-6-12(10)17-13(14)15/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one?
1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one has a molecular weight of 242.27 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-4-methylpentan-1-one is sourced from PubChem (CID 114966814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).