hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

C14H14F6N2O4S — CID 87546720

IUPAChydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESNO.O=C(O)C1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO3S.H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2/h1-2,5,9H,3-4,6H2,(H,22,23);2H,1H2
InChIKeyLNBYYPSFWIXCCS-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.82
Rot. Bonds4

About hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (PubChem CID 87546720) has the molecular formula C14H14F6N2O4S and a molecular weight of 420.33 g/mol. Its IUPAC name is hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Namehydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
PubChem CID87546720
Molecular FormulaC14H14F6N2O4S
Molecular Weight420.33 g/mol
Exact Mass420.06
IUPAC Namehydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESNO.O=C(O)C1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO3S.H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2/h1-2,5,9H,3-4,6H2,(H,22,23);2H,1H2
InChIKeyLNBYYPSFWIXCCS-UHFFFAOYSA-N
XLogP2.82
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 173164782
hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87803292
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 91605930
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
CID 87540412
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
3-(cyclopropylmethoxy)-4-(2,2,2-trifluoroethoxy)benzamide
CID 68981863
1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
CID 69382888
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The IUPAC name of hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (CID 87546720) is hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.
What is the SMILES notation for hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The canonical SMILES for hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is NO.O=C(O)C1CCN1C(=S)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The InChIKey is LNBYYPSFWIXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO3S.H3NO/c15-13(16,17)6-24-10-2-1-7(5-8(10)14(18,19)20)11(25)21-4-3-9(21)12(22)23;1-2/h1-2,5,9H,3-4,6H2,(H,22,23);2H,1H2.
What are the key properties of hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid has a molecular weight of 420.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 87546720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).