4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

C14H13ClFNS — CID 43721327

IUPAC4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H13ClFNS/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
InChIKeyLGZOXEVWADGWJQ-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.81
Rot. Bonds4

About 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 43721327) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID43721327
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C14H13ClFNS/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
InChIKeyLGZOXEVWADGWJQ-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzamide
CID 43736377
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 43721327) is 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is LGZOXEVWADGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/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 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 281.78 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 43721327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).