3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

C14H13F2NS — CID 29267990

IUPAC3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H13F2NS/c1-18-12-5-2-10(3-6-12)9-17-11-4-7-13(15)14(16)8-11/h2-8,17H,9H2,1H3
InChIKeyWUYNZQBGUDZAAK-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.30
Rot. Bonds4

About 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 29267990) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID29267990
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H13F2NS/c1-18-12-5-2-10(3-6-12)9-17-11-4-7-13(15)14(16)8-11/h2-8,17H,9H2,1H3
InChIKeyWUYNZQBGUDZAAK-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline 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-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
N-benzyl-3,4-difluoroaniline
CID 21321396
N-[[4-(difluoromethyl)phenyl]methyl]-3,4-difluoroaniline
CID 115523440
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538570
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
6-fluoro-N-[(4-methylsulfanylphenyl)methyl]pyridin-3-amine
CID 103825810
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 61059029
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939016
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
N-[(4-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979250

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 29267990) is 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is WUYNZQBGUDZAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-18-12-5-2-10(3-6-12)9-17-11-4-7-13(15)14(16)8-11/h2-8,17H,9H2,1H3.
What are the key properties of 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 265.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 29267990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).