N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid

C12H15BF3NO3S — CID 23570243

IUPACN-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid
SMILESCOC(=O)CSCc1cc(C(F)(F)F)ccc1NB(C)O
InChIInChI=1S/C12H15BF3NO3S/c1-13(19)17-10-4-3-9(12(14,15)16)5-8(10)6-21-7-11(18)20-2/h3-5,17,19H,6-7H2,1-2H3
InChIKeyHJCQUHDBOBOEIV-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.63
Rot. Bonds6

About N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid

N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid (PubChem CID 23570243) has the molecular formula C12H15BF3NO3S and a molecular weight of 321.13 g/mol. Its IUPAC name is N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid
PubChem CID23570243
Molecular FormulaC12H15BF3NO3S
Molecular Weight321.13 g/mol
Exact Mass321.08
IUPAC NameN-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid
SMILESCOC(=O)CSCc1cc(C(F)(F)F)ccc1NB(C)O
InChIInChI=1S/C12H15BF3NO3S/c1-13(19)17-10-4-3-9(12(14,15)16)5-8(10)6-21-7-11(18)20-2/h3-5,17,19H,6-7H2,1-2H3
InChIKeyHJCQUHDBOBOEIV-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
CID 86712711
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113
methyl 2-[2-nitroso-4-(trifluoromethyl)phenyl]acetate
CID 142259735
methyl 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769
methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
CID 118595853
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 70159348
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid?
The IUPAC name of N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid (CID 23570243) is N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid is COC(=O)CSCc1cc(C(F)(F)F)ccc1NB(C)O.
What is the InChIKey of N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid?
The InChIKey is HJCQUHDBOBOEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO3S/c1-13(19)17-10-4-3-9(12(14,15)16)5-8(10)6-21-7-11(18)20-2/h3-5,17,19H,6-7H2,1-2H3.
What are the key properties of N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid?
N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid has a molecular weight of 321.13 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]-4-(trifluoromethyl)phenyl]-methylboronamidic acid is sourced from PubChem (CID 23570243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).