1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine

C9H10F3NO2S — CID 117385246

IUPAC1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
SMILESCC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C9H10F3NO2S/c1-4(13)5-3-6(10)9(16(2,14)15)8(12)7(5)11/h3-4H,13H2,1-2H3
InChIKeyIDRUKDNBHQMQFJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.53
Rot. Bonds2

About 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine

1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine (PubChem CID 117385246) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
PubChem CID117385246
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
SMILESCC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C9H10F3NO2S/c1-4(13)5-3-6(10)9(16(2,14)15)8(12)7(5)11/h3-4H,13H2,1-2H3
InChIKeyIDRUKDNBHQMQFJ-UHFFFAOYSA-N
XLogP1.53
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.53
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

6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
4-(1-aminoethyl)-3-fluoro-2-methylsulfonylphenol
CID 117337810
2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
CID 117275451
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
1-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370203
N-[4-[(1R)-1-aminoethyl]-2,5-difluorophenyl]methanesulfonamide;hydrochloride
CID 67047461
ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
CID 117495234
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
CID 117453269
1-(2,3-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288734
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine?
The IUPAC name of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine (CID 117385246) is 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine is CC(N)c1cc(F)c(S(C)(=O)=O)c(F)c1F.
What is the InChIKey of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine?
The InChIKey is IDRUKDNBHQMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-4(13)5-3-6(10)9(16(2,14)15)8(12)7(5)11/h3-4H,13H2,1-2H3.
What are the key properties of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine?
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine has a molecular weight of 253.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 117385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).