N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine

C11H13ClF3NO2S — CID 83170674

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-19(17,18)10-4-2-3-9(12)8(10)7-16-6-5-11(13,14)15/h2-4,16H,5-7H2,1H3
InChIKeyVYKHLOYWENKWRT-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.79
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 83170674) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID83170674
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-19(17,18)10-4-2-3-9(12)8(10)7-16-6-5-11(13,14)15/h2-4,16H,5-7H2,1H3
InChIKeyVYKHLOYWENKWRT-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine (CID 83170674) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine is CS(=O)(=O)c1cccc(Cl)c1CNCCC(F)(F)F.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is VYKHLOYWENKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-19(17,18)10-4-2-3-9(12)8(10)7-16-6-5-11(13,14)15/h2-4,16H,5-7H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 315.74 g/mol, XLogP of 2.79, 5 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]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 83170674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).