2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one

C13H13F4NO2 — CID 139559058

IUPAC2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one
SMILESNC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO2/c14-10-7(3-1-4-8(10)13(15,16)17)12(18)6-2-5-9(19)11(12)20/h1,3-4,9,19H,2,5-6,18H2
InChIKeyAABJPXRPLJGMSA-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.11
Rot. Bonds1

About 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one

2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one (PubChem CID 139559058) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one
PubChem CID139559058
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one
SMILESNC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO2/c14-10-7(3-1-4-8(10)13(15,16)17)12(18)6-2-5-9(19)11(12)20/h1,3-4,9,19H,2,5-6,18H2
InChIKeyAABJPXRPLJGMSA-UHFFFAOYSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one (CID 139559058) is 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one is NC1(c2cccc(C(F)(F)F)c2F)CCCC(O)C1=O.
What is the InChIKey of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one?
The InChIKey is AABJPXRPLJGMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c14-10-7(3-1-4-8(10)13(15,16)17)12(18)6-2-5-9(19)11(12)20/h1,3-4,9,19H,2,5-6,18H2.
What are the key properties of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one?
2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one has a molecular weight of 291.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 139559058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).