N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

C11H15ClFNO2S — CID 102615537

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-17(15,16)6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDCRXCLMFIKDYIW-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.00
Rot. Bonds6

About N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 102615537) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID102615537
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-17(15,16)6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDCRXCLMFIKDYIW-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'}

Analyze N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-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

Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 102615947
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 102615537) is N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is DCRXCLMFIKDYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-17(15,16)6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2-chloro-5-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-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 102615537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).