3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

C15H14F3NOS — CID 79836671

IUPAC3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3NOS/c1-20-13-8-11(19)6-7-14(13)21-9-10-4-2-3-5-12(10)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyKDBIREGGITVZTQ-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.59
Rot. Bonds4

About 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (PubChem CID 79836671) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
PubChem CID79836671
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3NOS/c1-20-13-8-11(19)6-7-14(13)21-9-10-4-2-3-5-12(10)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyKDBIREGGITVZTQ-UHFFFAOYSA-N
XLogP4.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 61298177
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (CID 79836671) is 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is COc1cc(N)ccc1SCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The InChIKey is KDBIREGGITVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c1-20-13-8-11(19)6-7-14(13)21-9-10-4-2-3-5-12(10)15(16,17)18/h2-8H,9,19H2,1H3.
What are the key properties of 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline has a molecular weight of 313.34 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79836671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).