4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline

C14H12ClF2NS — CID 63517770

IUPAC4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
SMILESFc1ccc(F)c(SCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClF2NS/c15-10-1-4-12(5-2-10)18-7-8-19-14-9-11(16)3-6-13(14)17/h1-6,9,18H,7-8H2
InChIKeyWMPTVYLAPQOZIT-UHFFFAOYSA-N
MW299.77 g/mol
LogP4.82
Rot. Bonds5

About 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline

4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline (PubChem CID 63517770) has the molecular formula C14H12ClF2NS and a molecular weight of 299.77 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
PubChem CID63517770
Molecular FormulaC14H12ClF2NS
Molecular Weight299.77 g/mol
Exact Mass299.03
IUPAC Name4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
SMILESFc1ccc(F)c(SCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClF2NS/c15-10-1-4-12(5-2-10)18-7-8-19-14-9-11(16)3-6-13(14)17/h1-6,9,18H,7-8H2
InChIKeyWMPTVYLAPQOZIT-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-fluoroaniline
CID 62577432
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-methylaniline
CID 62577630
N-[2-(3-chlorophenyl)sulfanylethyl]-4-fluoroaniline
CID 63517607
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515810
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
4-fluoro-N-[2-(2-methylphenyl)sulfanylethyl]aniline
CID 62577601
N-[4-(2,5-difluorophenyl)sulfanylbutyl]cyclopropanamine
CID 62577626
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline (CID 63517770) is 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline is Fc1ccc(F)c(SCCNc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline?
The InChIKey is WMPTVYLAPQOZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NS/c15-10-1-4-12(5-2-10)18-7-8-19-14-9-11(16)3-6-13(14)17/h1-6,9,18H,7-8H2.
What are the key properties of 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline?
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline has a molecular weight of 299.77 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 63517770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).