1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

C9H5F6NO — CID 98461840

IUPAC1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-8(11,12)5-3-1-2-4(6(5)16)7(17)9(13,14)15/h1-3H,16H2
InChIKeyPRLNOFWIIWOPDH-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.03
Rot. Bonds1

About 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 98461840) has the molecular formula C9H5F6NO and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID98461840
Molecular FormulaC9H5F6NO
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-8(11,12)5-3-1-2-4(6(5)16)7(17)9(13,14)15/h1-3H,16H2
InChIKeyPRLNOFWIIWOPDH-UHFFFAOYSA-N
XLogP3.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
CID 105471934
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
CID 68669697
2-amino-N-(5-amino-5-oxopentyl)-3-(trifluoromethyl)benzamide
CID 106241135
3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile
CID 102501174
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 106383418
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164
[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711855
2-hydroxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 141021225
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
2-(hydrazinecarbonyl)-3-(trifluoromethyl)benzamide
CID 70608847
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (CID 98461840) is 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is Nc1c(C(=O)C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is PRLNOFWIIWOPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO/c10-8(11,12)5-3-1-2-4(6(5)16)7(17)9(13,14)15/h1-3H,16H2.
What are the key properties of 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 257.13 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 98461840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).