1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone

C9H7ClF3NO — CID 117108354

IUPAC1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H7ClF3NO/c1-14-3-6(15)4-2-5(11)7(10)9(13)8(4)12/h2,14H,3H2,1H3
InChIKeyNLKVDPDZOPQZLX-UHFFFAOYSA-N
MW237.61 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone

1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone (PubChem CID 117108354) has the molecular formula C9H7ClF3NO and a molecular weight of 237.61 g/mol. Its IUPAC name is 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
PubChem CID117108354
Molecular FormulaC9H7ClF3NO
Molecular Weight237.61 g/mol
Exact Mass237.02
IUPAC Name1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H7ClF3NO/c1-14-3-6(15)4-2-5(11)7(10)9(13)8(4)12/h2,14H,3H2,1H3
InChIKeyNLKVDPDZOPQZLX-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.61
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
1-(5-bromo-2-chloro-3-fluorophenyl)-2-(methylamino)ethanone
CID 117450498
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanone
CID 84784327
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116
1-(2-bromo-4,5-difluorophenyl)-2-(methylamino)ethanone
CID 117414294
1-(4-bromo-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84807262
1-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-(methylamino)ethanone
CID 117377818
1-(2-bromo-4-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 84811946
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(methylamino)ethanone
CID 117315976
1-(3-bromo-2-chloro-6-fluorophenyl)-2-(methylamino)ethanone
CID 117450497

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone (CID 117108354) is 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone?
The InChIKey is NLKVDPDZOPQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO/c1-14-3-6(15)4-2-5(11)7(10)9(13)8(4)12/h2,14H,3H2,1H3.
What are the key properties of 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone?
1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone has a molecular weight of 237.61 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117108354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).