N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine

C11H15ClFNS — CID 115757713

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H15ClFNS/c1-8(15-2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8,14H,6-7H2,1-2H3
InChIKeyRTJWNBTUEJSUGI-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.32
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 115757713) has the molecular formula C11H15ClFNS and a molecular weight of 247.77 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID115757713
Molecular FormulaC11H15ClFNS
Molecular Weight247.77 g/mol
Exact Mass247.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H15ClFNS/c1-8(15-2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8,14H,6-7H2,1-2H3
InChIKeyRTJWNBTUEJSUGI-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 106863169
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618
N-[(2-chloro-4-methylphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106863244
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine (CID 115757713) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is RTJWNBTUEJSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNS/c1-8(15-2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 247.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115757713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).