3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one

C10H10F3NO2 — CID 117337381

IUPAC3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(F)c(C(=O)CCN)c1F
InChIInChI=1S/C10H10F3NO2/c1-16-7-4-5(11)9(12)8(10(7)13)6(15)2-3-14/h4H,2-3,14H2,1H3
InChIKeyFTTLXCDLORZQHI-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.64
Rot. Bonds4

About 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one

3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one (PubChem CID 117337381) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
PubChem CID117337381
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
SMILESCOc1cc(F)c(F)c(C(=O)CCN)c1F
InChIInChI=1S/C10H10F3NO2/c1-16-7-4-5(11)9(12)8(10(7)13)6(15)2-3-14/h4H,2-3,14H2,1H3
InChIKeyFTTLXCDLORZQHI-UHFFFAOYSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2,4-difluoro-6-methoxyphenyl)propan-1-one
CID 84783757
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)propan-1-one
CID 117471471
2-bromo-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanone
CID 151539993
2-amino-1-(2-fluoro-3,5,6-trimethoxyphenyl)ethanone
CID 117359258
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
3-amino-1-[2,6-dimethoxy-4-(methoxymethyl)phenyl]propan-1-one
CID 117385904
(2,3,6-trifluoro-5-methoxyphenyl)methanamine
CID 117282112
2-amino-1-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)ethanone
CID 84796525
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one (CID 117337381) is 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one is COc1cc(F)c(F)c(C(=O)CCN)c1F.
What is the InChIKey of 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one?
The InChIKey is FTTLXCDLORZQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-7-4-5(11)9(12)8(10(7)13)6(15)2-3-14/h4H,2-3,14H2,1H3.
What are the key properties of 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one?
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one has a molecular weight of 233.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one is sourced from PubChem (CID 117337381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).