1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone

C10H9F4NO2 — CID 171026052

IUPAC1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(N)ccc(C(F)F)c1OC(F)F
InChIInChI=1S/C10H9F4NO2/c1-4(16)7-6(15)3-2-5(9(11)12)8(7)17-10(13)14/h2-3,9-10H,15H2,1H3
InChIKeyIQRGEAYKFDFRTM-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.01
Rot. Bonds4

About 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone

1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone (PubChem CID 171026052) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
PubChem CID171026052
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(N)ccc(C(F)F)c1OC(F)F
InChIInChI=1S/C10H9F4NO2/c1-4(16)7-6(15)3-2-5(9(11)12)8(7)17-10(13)14/h2-3,9-10H,15H2,1H3
InChIKeyIQRGEAYKFDFRTM-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-amino-3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171026919
1-[6-amino-2-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034031
1-[3-amino-6-(difluoromethyl)-2-methylphenyl]ethanone
CID 170996729
1-[6-amino-3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 131379036
1-[3-amino-2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]ethanone
CID 171034021
1-[3-amino-6-(difluoromethoxy)-2-iodophenyl]ethanone
CID 131281136
1-[2-bromo-6-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
CID 171032948
1-[4-amino-3-(difluoromethoxy)-2-(trifluoromethyl)phenyl]ethanone
CID 171028256
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
1-[2-amino-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171027157
1-[2-(difluoromethoxy)-6-iodo-3-methylphenyl]ethanone
CID 131616291
1-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]ethanone
CID 131465353

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone (CID 171026052) is 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone is CC(=O)c1c(N)ccc(C(F)F)c1OC(F)F.
What is the InChIKey of 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone?
The InChIKey is IQRGEAYKFDFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-4(16)7-6(15)3-2-5(9(11)12)8(7)17-10(13)14/h2-3,9-10H,15H2,1H3.
What are the key properties of 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone?
1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone has a molecular weight of 251.18 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171026052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).