4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline

C13H10Cl2FNS — CID 43303504

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H10Cl2FNS/c14-10-3-1-8(5-11(10)15)7-18-13-4-2-9(17)6-12(13)16/h1-6H,7,17H2
InChIKeyFSCMCYRDKHKFMM-UHFFFAOYSA-N
MW302.20 g/mol
LogP5.01
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline

4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303504) has the molecular formula C13H10Cl2FNS and a molecular weight of 302.20 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303504
Molecular FormulaC13H10Cl2FNS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H10Cl2FNS/c14-10-3-1-8(5-11(10)15)7-18-13-4-2-9(17)6-12(13)16/h1-6H,7,17H2
InChIKeyFSCMCYRDKHKFMM-UHFFFAOYSA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.20
LogP ≤ 55.01
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-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303463
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 43303534
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline (CID 43303504) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is FSCMCYRDKHKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNS/c14-10-3-1-8(5-11(10)15)7-18-13-4-2-9(17)6-12(13)16/h1-6H,7,17H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline?
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 302.20 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).