4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline

C13H11ClFNS — CID 19047144

IUPAC4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ccccc2)c(Cl)cc1F
InChIInChI=1S/C13H11ClFNS/c14-11-7-12(15)13(16)6-9(11)8-17-10-4-2-1-3-5-10/h1-7H,8,16H2
InChIKeyAMYTVFYLVCVGDT-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.35
Rot. Bonds3

About 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline

4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline (PubChem CID 19047144) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline
PubChem CID19047144
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline
SMILESNc1cc(CSc2ccccc2)c(Cl)cc1F
InChIInChI=1S/C13H11ClFNS/c14-11-7-12(15)13(16)6-9(11)8-17-10-4-2-1-3-5-10/h1-7H,8,16H2
InChIKeyAMYTVFYLVCVGDT-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline (CID 19047144) is 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline is Nc1cc(CSc2ccccc2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline?
The InChIKey is AMYTVFYLVCVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNS/c14-11-7-12(15)13(16)6-9(11)8-17-10-4-2-1-3-5-10/h1-7H,8,16H2.
What are the key properties of 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline?
4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline has a molecular weight of 267.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(phenylsulfanylmethyl)aniline is sourced from PubChem (CID 19047144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).