2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline

C14H13ClFNS — CID 103046816

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H13ClFNS/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7H,8,17H2,1H3
InChIKeyUWRYDGMTSVBKBZ-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline (PubChem CID 103046816) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
PubChem CID103046816
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H13ClFNS/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7H,8,17H2,1H3
InChIKeyUWRYDGMTSVBKBZ-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
CID 79142380
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126354
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline (CID 103046816) is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)c(SCc2cc(Cl)ccc2F)c1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is UWRYDGMTSVBKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline?
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline has a molecular weight of 281.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 103046816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).