4-[(4-fluorophenyl)methylsulfanylmethyl]aniline

C14H14FNS — CID 82177943

IUPAC4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
SMILESNc1ccc(CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FNS/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,16H2
InChIKeyZRQAYNBMKAZIKE-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.84
Rot. Bonds4

About 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline

4-[(4-fluorophenyl)methylsulfanylmethyl]aniline (PubChem CID 82177943) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
PubChem CID82177943
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
SMILESNc1ccc(CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FNS/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,16H2
InChIKeyZRQAYNBMKAZIKE-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
lithium;4-fluoroaniline;hydride
CID 173323574
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
CID 82182902
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
CID 43458819
2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82177952
1-fluoro-4-(trifluoromethylsulfanylmethyl)benzene
CID 166440250
1,4-difluorobenzene bromide
CID 21301175
4-fluoroaniline;propanal
CID 143106695

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline (CID 82177943) is 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline is Nc1ccc(CSCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline?
The InChIKey is ZRQAYNBMKAZIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,16H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline?
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline has a molecular weight of 247.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanylmethyl]aniline is sourced from PubChem (CID 82177943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).