4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline

C14H13ClFNOS — CID 112652436

IUPAC4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNOS/c1-18-12-7-10(17)5-6-13(12)19-8-9-3-2-4-11(16)14(9)15/h2-7H,8,17H2,1H3
InChIKeyCOHNGXXFMIFNDB-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.36
Rot. Bonds4

About 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline

4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline (PubChem CID 112652436) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
PubChem CID112652436
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNOS/c1-18-12-7-10(17)5-6-13(12)19-8-9-3-2-4-11(16)14(9)15/h2-7H,8,17H2,1H3
InChIKeyCOHNGXXFMIFNDB-UHFFFAOYSA-N
XLogP4.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
3-[(2-chloro-3-fluorophenyl)methoxy]-4-methoxyaniline
CID 112651662
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
CID 43305207
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline (CID 112652436) is 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline is COc1cc(N)ccc1SCc1cccc(F)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is COHNGXXFMIFNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c1-18-12-7-10(17)5-6-13(12)19-8-9-3-2-4-11(16)14(9)15/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline has a molecular weight of 297.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 112652436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).