3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

C13H11ClFNS — CID 79133653

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H11ClFNS/c14-12-5-2-6-13(15)11(12)8-17-10-4-1-3-9(16)7-10/h1-7H,8,16H2
InChIKeyCNMBVHMSBMXVFS-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.35
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (PubChem CID 79133653) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
PubChem CID79133653
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C13H11ClFNS/c14-12-5-2-6-13(15)11(12)8-17-10-4-1-3-9(16)7-10/h1-7H,8,16H2
InChIKeyCNMBVHMSBMXVFS-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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Related Compounds

1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
CID 79134418
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43301399
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554792
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline (CID 79133653) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is Nc1cccc(SCc2c(F)cccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
The InChIKey is CNMBVHMSBMXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNS/c14-12-5-2-6-13(15)11(12)8-17-10-4-1-3-9(16)7-10/h1-7H,8,16H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]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 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79133653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).