2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C12H13F5N2OS — CID 107479827

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1N(CCO)CC(F)F
InChIInChI=1S/C12H13F5N2OS/c13-10(14)6-19(3-4-20)9-2-1-7(12(15,16)17)5-8(9)11(18)21/h1-2,5,10,20H,3-4,6H2,(H2,18,21)
InChIKeyOQJOWONYDSRMTP-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.40
Rot. Bonds6

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 107479827) has the molecular formula C12H13F5N2OS and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID107479827
Molecular FormulaC12H13F5N2OS
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1N(CCO)CC(F)F
InChIInChI=1S/C12H13F5N2OS/c13-10(14)6-19(3-4-20)9-2-1-7(12(15,16)17)5-8(9)11(18)21/h1-2,5,10,20H,3-4,6H2,(H2,18,21)
InChIKeyOQJOWONYDSRMTP-UHFFFAOYSA-N
XLogP2.40
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
CID 107489656
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 107480684
2-[4-amino-N-(2,2-difluoroethyl)-2-iodoanilino]ethanol
CID 107478099
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
2-[methyl(thiophen-2-ylmethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43527633
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
2-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyridine-4-carboxamide
CID 114195454
2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]ethanol
CID 54879996
2-[2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)anilino]ethanol
CID 107478462

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 107479827) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1N(CCO)CC(F)F.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is OQJOWONYDSRMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2OS/c13-10(14)6-19(3-4-20)9-2-1-7(12(15,16)17)5-8(9)11(18)21/h1-2,5,10,20H,3-4,6H2,(H2,18,21).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 328.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 107479827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).