2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine

C10H13ClFNOS — CID 107889598

IUPAC2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESCC(CN)S(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNOS/c1-7(5-13)15(14)6-8-2-3-9(11)10(12)4-8/h2-4,7H,5-6,13H2,1H3
InChIKeyDSRJRKUQPVVVSS-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.08
Rot. Bonds4

About 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine

2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine (PubChem CID 107889598) has the molecular formula C10H13ClFNOS and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine
PubChem CID107889598
Molecular FormulaC10H13ClFNOS
Molecular Weight249.74 g/mol
Exact Mass249.04
IUPAC Name2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESCC(CN)S(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNOS/c1-7(5-13)15(14)6-8-2-3-9(11)10(12)4-8/h2-4,7H,5-6,13H2,1H3
InChIKeyDSRJRKUQPVVVSS-UHFFFAOYSA-N
XLogP2.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 107889613
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine
CID 112655110
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398
5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 107889453
4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
CID 114013173
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
3-(4-chloro-3-fluorophenyl)-2-phenylpropan-1-amine
CID 114013903
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine (CID 107889598) is 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine is CC(CN)S(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is DSRJRKUQPVVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNOS/c1-7(5-13)15(14)6-8-2-3-9(11)10(12)4-8/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine?
2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 249.74 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 107889598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).