3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol

C14H11ClF3NOS — CID 114317962

IUPAC3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H11ClF3NOS/c15-10-4-3-6-12(20)9(10)8-19-11-5-1-2-7-13(11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyDUQPPXKCRHJZEI-UHFFFAOYSA-N
MW333.76 g/mol
LogP5.27
Rot. Bonds4

About 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol

3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol (PubChem CID 114317962) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
PubChem CID114317962
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H11ClF3NOS/c15-10-4-3-6-12(20)9(10)8-19-11-5-1-2-7-13(11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyDUQPPXKCRHJZEI-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676714
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
3-chloro-2-[(2-propylanilino)methyl]phenol
CID 114317993
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671
3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
CID 82812257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol (CID 114317962) is 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol is Oc1cccc(Cl)c1CNc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The InChIKey is DUQPPXKCRHJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c15-10-4-3-6-12(20)9(10)8-19-11-5-1-2-7-13(11)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol?
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol has a molecular weight of 333.76 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol is sourced from PubChem (CID 114317962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).