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

C11H15ClFNS — CID 112652069

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNS/c1-15-7-3-6-14-8-9-4-2-5-10(13)11(9)12/h2,4-5,14H,3,6-8H2,1H3
InChIKeyKEDSRPLAHCAFKY-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.32
Rot. Bonds6

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

N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 112652069) has the molecular formula C11H15ClFNS and a molecular weight of 247.77 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID112652069
Molecular FormulaC11H15ClFNS
Molecular Weight247.77 g/mol
Exact Mass247.06
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNS/c1-15-7-3-6-14-8-9-4-2-5-10(13)11(9)12/h2,4-5,14H,3,6-8H2,1H3
InChIKeyKEDSRPLAHCAFKY-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923249
N-[2-(2-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28614584
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine (CID 112652069) is N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine is CSCCCNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KEDSRPLAHCAFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNS/c1-15-7-3-6-14-8-9-4-2-5-10(13)11(9)12/h2,4-5,14H,3,6-8H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 247.77 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 112652069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).