3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol

C12H15F4NOS — CID 103702971

IUPAC3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NOS/c13-10-8-9(12(14,15)16)2-3-11(10)17-4-7-19-6-1-5-18/h2-3,8,17-18H,1,4-7H2
InChIKeyGEXJAAYZXVYKPJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.37
Rot. Bonds7

About 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol

3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol (PubChem CID 103702971) has the molecular formula C12H15F4NOS and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
PubChem CID103702971
Molecular FormulaC12H15F4NOS
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4NOS/c13-10-8-9(12(14,15)16)2-3-11(10)17-4-7-19-6-1-5-18/h2-3,8,17-18H,1,4-7H2
InChIKeyGEXJAAYZXVYKPJ-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-methylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 103850214
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304185
4-[2-fluoro-5-(trifluoromethyl)anilino]butan-1-ol
CID 63036135
2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
CID 129162276
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806
4-[2-fluoro-4-(trifluoromethyl)anilino]pentan-1-ol
CID 113254397
2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107303431

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol (CID 103702971) is 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol is OCCCSCCNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol?
The InChIKey is GEXJAAYZXVYKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NOS/c13-10-8-9(12(14,15)16)2-3-11(10)17-4-7-19-6-1-5-18/h2-3,8,17-18H,1,4-7H2.
What are the key properties of 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol?
3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol has a molecular weight of 297.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-4-(trifluoromethyl)anilino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103702971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).