N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine

C12H15ClF3NO2S — CID 83170370

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-20(18,19)11-5-2-4-10(13)9(11)8-17-7-3-6-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3
InChIKeyGYBSRTKMWIHZJV-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.18
Rot. Bonds6

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 83170370) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID83170370
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-20(18,19)11-5-2-4-10(13)9(11)8-17-7-3-6-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3
InChIKeyGYBSRTKMWIHZJV-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butylsulfonyl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 123224161
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775071
N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424913
N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563490
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 54898185
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54905231
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905517
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906147
1-(2-chloro-4-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932221
1-(2-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55152422
1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 55153745
n-(2-Chloro-6-fluorobenzyl)-2-(methylsulfonyl)ethan-1-amine
CID 60492297

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 83170370) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is CS(=O)(=O)c1cccc(Cl)c1CNCCCC(F)(F)F.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is GYBSRTKMWIHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-20(18,19)11-5-2-4-10(13)9(11)8-17-7-3-6-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 329.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 83170370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).