1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone

C10H10F3NO2 — CID 171027885

IUPAC1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(N)ccc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-5(15)6-3-4-7(14)9(16-2)8(6)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyCRCOKERFIBKGQP-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.50
Rot. Bonds2

About 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone

1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171027885) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171027885
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(N)ccc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-5(15)6-3-4-7(14)9(16-2)8(6)10(11,12)13/h3-4H,14H2,1-2H3
InChIKeyCRCOKERFIBKGQP-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.50
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-[4-amino-3-(difluoromethoxy)-2-(trifluoromethyl)phenyl]ethanone
CID 171028256
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171027981
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
1-(4-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022302
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
1-[3-ethyl-4-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171033843
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
1-[2-bromo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171008290

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone (CID 171027885) is 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone is COc1c(N)ccc(C(C)=O)c1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CRCOKERFIBKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5(15)6-3-4-7(14)9(16-2)8(6)10(11,12)13/h3-4H,14H2,1-2H3.
What are the key properties of 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 233.19 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171027885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).