4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline

C14H14FNS — CID 43303172

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1cccc(F)c1
InChIInChI=1S/C14H14FNS/c1-10-7-13(16)5-6-14(10)17-9-11-3-2-4-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeySUYCCFYHYJCKIN-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.01
Rot. Bonds3

About 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline

4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline (PubChem CID 43303172) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
PubChem CID43303172
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCc1cccc(F)c1
InChIInChI=1S/C14H14FNS/c1-10-7-13(16)5-6-14(10)17-9-11-3-2-4-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeySUYCCFYHYJCKIN-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

4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
4-[(3-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300012
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline (CID 43303172) is 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline?
The InChIKey is SUYCCFYHYJCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c1-10-7-13(16)5-6-14(10)17-9-11-3-2-4-12(15)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline?
4-[(3-fluorophenyl)methylsulfanyl]-3-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 4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43303172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).