N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

C11H15ClFNO2S — CID 54906147

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1c(F)cccc1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-17(15,16)7-3-6-14-8-9-10(12)4-2-5-11(9)13/h2,4-5,14H,3,6-8H2,1H3
InChIKeyMYYKARQGWDZHIH-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.00
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54906147) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54906147
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1c(F)cccc1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-17(15,16)7-3-6-14-8-9-10(12)4-2-5-11(9)13/h2,4-5,14H,3,6-8H2,1H3
InChIKeyMYYKARQGWDZHIH-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54906147) is N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is MYYKARQGWDZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-17(15,16)7-3-6-14-8-9-10(12)4-2-5-11(9)13/h2,4-5,14H,3,6-8H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 279.76 g/mol, XLogP of 2.00, 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-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54906147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).