3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide

C14H15F6NOS — CID 140800154

IUPAC3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC[C@@H](CSCC(F)(F)F)c1cccc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C14H15F6NOS/c1-2-8(6-23-7-13(15,16)17)9-4-3-5-10(12(21)22)11(9)14(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/t8-/m0/s1
InChIKeyKJERDAHRRCEUKK-QMMMGPOBSA-N
MW359.34 g/mol
LogP4.59
Rot. Bonds6

About 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide

3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 140800154) has the molecular formula C14H15F6NOS and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID140800154
Molecular FormulaC14H15F6NOS
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC[C@@H](CSCC(F)(F)F)c1cccc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C14H15F6NOS/c1-2-8(6-23-7-13(15,16)17)9-4-3-5-10(12(21)22)11(9)14(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/t8-/m0/s1
InChIKeyKJERDAHRRCEUKK-QMMMGPOBSA-N
XLogP4.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]benzamide
CID 140746980
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
3-prop-1-en-2-yl-2-(trifluoromethyl)benzamide
CID 174876774
3-ethenyl-2-(trifluoromethyl)benzamide
CID 142796144
2-butan-2-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79877133
2-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 140800245
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
2-butan-2-yl-6-carbamoylbenzoic acid
CID 174916256
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
2-tert-butyl-3-fluorobenzamide
CID 118328410
3-(cyclobuten-1-yl)-2-(trifluoromethyl)benzamide
CID 142796145
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide (CID 140800154) is 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide is CC[C@@H](CSCC(F)(F)F)c1cccc(C(N)=O)c1C(F)(F)F.
What is the InChIKey of 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is KJERDAHRRCEUKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F6NOS/c1-2-8(6-23-7-13(15,16)17)9-4-3-5-10(12(21)22)11(9)14(18,19)20/h3-5,8H,2,6-7H2,1H3,(H2,21,22)/t8-/m0/s1.
What are the key properties of 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide?
3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 359.34 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).