N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide

C12H14F3NO2S — CID 97082580

IUPACN-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCC[S@](=O)Cc1ccccc1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-11(17)16-6-7-19(18)9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)/t19-/m0/s1
InChIKeyZMGQYYIQGPRTSZ-IBGZPJMESA-N
MW293.31 g/mol
LogP2.00
Rot. Bonds6

About N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide

N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 97082580) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide
PubChem CID97082580
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC NameN-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCC[S@](=O)Cc1ccccc1
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)8-11(17)16-6-7-19(18)9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)/t19-/m0/s1
InChIKeyZMGQYYIQGPRTSZ-IBGZPJMESA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854
2-amino-N-(2-benzylsulfinylethyl)-2-phenylpropanamide
CID 120592045
4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
CID 122002686
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119184717
1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
CID 56787573
(E)-N-[2-[(S)-benzylsulfinyl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 95619789
N-[2-[(S)-benzylsulfinyl]ethyl]-N'-(2-methylphenyl)oxamide
CID 95770934
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410

Frequently Asked Questions

What is the IUPAC name of N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide (CID 97082580) is N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCC[S@](=O)Cc1ccccc1.
What is the InChIKey of N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is ZMGQYYIQGPRTSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)8-11(17)16-6-7-19(18)9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)/t19-/m0/s1.
What are the key properties of N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide?
N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 293.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 97082580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).