cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one

C13H13F4NO3 — CID 139559031

IUPACcis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
SMILESN[C@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@H](O)C1=O
InChIInChI=1S/C13H13F4NO3/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20/h1,3,5,8,19H,2,4,6,18H2/t8-,12-/m0/s1
InChIKeyPXBGSYJIOZJGSP-UFBFGSQYSA-N
MW307.24 g/mol
LogP1.99
Rot. Bonds2

About cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one

cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one (PubChem CID 139559031) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
PubChem CID139559031
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Namecis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
SMILESN[C@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@H](O)C1=O
InChIInChI=1S/C13H13F4NO3/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20/h1,3,5,8,19H,2,4,6,18H2/t8-,12-/m0/s1
InChIKeyPXBGSYJIOZJGSP-UFBFGSQYSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The IUPAC name of cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one (CID 139559031) is cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one.
What is the SMILES notation for cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The canonical SMILES for cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one is N[C@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@H](O)C1=O.
What is the InChIKey of cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The InChIKey is PXBGSYJIOZJGSP-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20/h1,3,5,8,19H,2,4,6,18H2/t8-,12-/m0/s1.
What are the key properties of cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one has a molecular weight of 307.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 139559031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).