3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline

C14H13ClFNOS — CID 43304729

IUPAC3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCOc1ccccc1F
InChIInChI=1S/C14H13ClFNOS/c15-10-4-3-6-12(17)14(10)19-9-8-18-13-7-2-1-5-11(13)16/h1-7H,8-9,17H2
InChIKeyAKQSBVYREZOUMJ-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.23
Rot. Bonds5

About 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline

3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline (PubChem CID 43304729) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
PubChem CID43304729
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCCOc1ccccc1F
InChIInChI=1S/C14H13ClFNOS/c15-10-4-3-6-12(17)14(10)19-9-8-18-13-7-2-1-5-11(13)16/h1-7H,8-9,17H2
InChIKeyAKQSBVYREZOUMJ-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
2-chloro-5-[2-(2-fluorophenoxy)ethoxy]aniline
CID 39381707
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
2-(2-fluorophenoxy)ethyl 2-amino-3-chlorobenzoate
CID 31149133
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761356
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
CID 81094394

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline (CID 43304729) is 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline is Nc1cccc(Cl)c1SCCOc1ccccc1F.
What is the InChIKey of 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The InChIKey is AKQSBVYREZOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c15-10-4-3-6-12(17)14(10)19-9-8-18-13-7-2-1-5-11(13)16/h1-7H,8-9,17H2.
What are the key properties of 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline has a molecular weight of 297.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 43304729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).