2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol

C14H11F4NOS — CID 115951327

IUPAC2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(F)cccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyMCZHXAVHIHZDNB-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.76
Rot. Bonds4

About 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol

2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol (PubChem CID 115951327) has the molecular formula C14H11F4NOS and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
PubChem CID115951327
Molecular FormulaC14H11F4NOS
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
SMILESOc1c(F)cccc1CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyMCZHXAVHIHZDNB-UHFFFAOYSA-N
XLogP4.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.76
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

2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
2-fluoro-6-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 115950943
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
N-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]phenyl]propanamide
CID 115951328
2-fluoro-6-[(3-iodoanilino)methyl]phenol
CID 112606354
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715
N-[(2,3-difluorophenyl)methyl]-4-methylsulfanylaniline
CID 43425578
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
5-[(3-fluoro-2-hydroxyphenyl)methylamino]-1-methylpyridin-2-one
CID 112606610
N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
CID 62328046
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 63443500
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol (CID 115951327) is 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol is Oc1c(F)cccc1CNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
The InChIKey is MCZHXAVHIHZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NOS/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol?
2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol has a molecular weight of 317.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol is sourced from PubChem (CID 115951327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).