[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine

C13H11ClFNS — CID 63089190

IUPAC[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H11ClFNS/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyXODMVOBFNKYEON-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.09
Rot. Bonds3

About [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine

[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine (PubChem CID 63089190) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine
PubChem CID63089190
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H11ClFNS/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyXODMVOBFNKYEON-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine (CID 63089190) is [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine is NCc1ccc(Sc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine?
The InChIKey is XODMVOBFNKYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNS/c14-12-7-9(8-16)1-6-13(12)17-11-4-2-10(15)3-5-11/h1-7H,8,16H2.
What are the key properties of [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine?
[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine has a molecular weight of 267.76 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 63089190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).