N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine

C10H11ClF3NO2S — CID 83170586

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-18(16,17)9-4-2-3-8(11)7(9)5-15-6-10(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyVIRXTGPAFAPPFZ-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.40
Rot. Bonds4

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 83170586) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID83170586
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-18(16,17)9-4-2-3-8(11)7(9)5-15-6-10(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyVIRXTGPAFAPPFZ-UHFFFAOYSA-N
XLogP2.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563490
3-chloro-2-methyl-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 49717245
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-chlorophenyl)methyl]-N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 60372455
n-(2-Chloro-6-fluorobenzyl)-2-(methylsulfonyl)ethan-1-amine
CID 60492297
N-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694125
N-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694984

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine (CID 83170586) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine is CS(=O)(=O)c1cccc(Cl)c1CNCC(F)(F)F.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is VIRXTGPAFAPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-18(16,17)9-4-2-3-8(11)7(9)5-15-6-10(12,13)14/h2-4,15H,5-6H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 301.72 g/mol, XLogP of 2.40, 4 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]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 83170586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).