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

C10H8F5NO2 — CID 171034018

IUPAC1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(OC(F)F)ccc(C(F)(F)F)c1N
InChIInChI=1S/C10H8F5NO2/c1-4(17)7-6(18-9(11)12)3-2-5(8(7)16)10(13,14)15/h2-3,9H,16H2,1H3
InChIKeyMXCVEBCPQDUBEI-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.09
Rot. Bonds3

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

1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171034018) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171034018
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(OC(F)F)ccc(C(F)(F)F)c1N
InChIInChI=1S/C10H8F5NO2/c1-4(17)7-6(18-9(11)12)3-2-5(8(7)16)10(13,14)15/h2-3,9H,16H2,1H3
InChIKeyMXCVEBCPQDUBEI-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.09
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-[3-amino-2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]ethanone
CID 171034021
1-[6-amino-2-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034031
1-[3-amino-6-(difluoromethoxy)-2-iodophenyl]ethanone
CID 131281136
1-[6-amino-3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 131379036
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
1-[2-amino-5-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone
CID 171034016
1-[2-bromo-3-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131586320
1-[4-amino-2-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131333497
1-[2-bromo-6-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
CID 171032948
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270
1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
CID 134615833

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone (CID 171034018) is 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1c(OC(F)F)ccc(C(F)(F)F)c1N.
What is the InChIKey of 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MXCVEBCPQDUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2/c1-4(17)7-6(18-9(11)12)3-2-5(8(7)16)10(13,14)15/h2-3,9H,16H2,1H3.
What are the key properties of 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone?
1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 269.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(difluoromethoxy)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171034018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).