2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid

C13H15F4NO7S — CID 139559071

IUPAC2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid
SMILESNC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O.O=S(=O)(O)O
InChIInChI=1S/C13H13F4NO3.H2O4S/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;1-5(2,3)4/h1,3,5,8,19H,2,4,6,18H2;(H2,1,2,3,4)
InChIKeyPJMHBMRTMQQUEB-UHFFFAOYSA-N
MW405.32 g/mol
LogP1.34
Rot. Bonds2

About 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid

2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid (PubChem CID 139559071) has the molecular formula C13H15F4NO7S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid.

Molecular Properties

Compound Name2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid
PubChem CID139559071
Molecular FormulaC13H15F4NO7S
Molecular Weight405.32 g/mol
Exact Mass405.05
IUPAC Name2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid
SMILESNC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O.O=S(=O)(O)O
InChIInChI=1S/C13H13F4NO3.H2O4S/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;1-5(2,3)4/h1,3,5,8,19H,2,4,6,18H2;(H2,1,2,3,4)
InChIKeyPJMHBMRTMQQUEB-UHFFFAOYSA-N
XLogP1.34
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid?
The IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid (CID 139559071) is 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid.
What is the SMILES notation for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid?
The canonical SMILES for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid is NC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid?
The InChIKey is PJMHBMRTMQQUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3.H2O4S/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;1-5(2,3)4/h1,3,5,8,19H,2,4,6,18H2;(H2,1,2,3,4).
What are the key properties of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid?
2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid has a molecular weight of 405.32 g/mol, XLogP of 1.34, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid is sourced from PubChem (CID 139559071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).