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

C14H14FNOS — CID 79822256

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1cccc(F)c1
InChIInChI=1S/C14H14FNOS/c1-17-13-8-12(16)5-6-14(13)18-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeySEAPMTPVLFTVKN-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.71
Rot. Bonds4

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

4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline (PubChem CID 79822256) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
PubChem CID79822256
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1cccc(F)c1
InChIInChI=1S/C14H14FNOS/c1-17-13-8-12(16)5-6-14(13)18-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeySEAPMTPVLFTVKN-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
3-methoxy-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881474
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline (CID 79822256) is 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline is COc1cc(N)ccc1SCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is SEAPMTPVLFTVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c1-17-13-8-12(16)5-6-14(13)18-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline?
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline has a molecular weight of 263.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79822256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).