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

C14H14FNS — CID 43302719

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C14H14FNS/c1-10-2-7-14(13(16)8-10)17-9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3
InChIKeyIUTBAHXZIMGCHV-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.01
Rot. Bonds3

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

2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline (PubChem CID 43302719) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
PubChem CID43302719
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C14H14FNS/c1-10-2-7-14(13(16)8-10)17-9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3
InChIKeyIUTBAHXZIMGCHV-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.01
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

5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
CID 43303950
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79128627

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline (CID 43302719) is 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2ccc(F)cc2)c(N)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline?
The InChIKey is IUTBAHXZIMGCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c1-10-2-7-14(13(16)8-10)17-9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline?
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline has a molecular weight of 247.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 43302719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).