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

C13H13F4NO — CID 139573709

IUPAC2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESNC1(c2cccc(C(F)(F)F)c2F)CCCCC1=O
InChIInChI=1S/C13H13F4NO/c14-11-8(4-3-5-9(11)13(15,16)17)12(18)7-2-1-6-10(12)19/h3-5H,1-2,6-7,18H2
InChIKeyNGGWJMGWFKYNDP-UHFFFAOYSA-N
MW275.24 g/mol
LogP3.14
Rot. Bonds1

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

2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 139573709) has the molecular formula C13H13F4NO and a molecular weight of 275.24 g/mol. Its IUPAC name is 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID139573709
Molecular FormulaC13H13F4NO
Molecular Weight275.24 g/mol
Exact Mass275.09
IUPAC Name2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESNC1(c2cccc(C(F)(F)F)c2F)CCCCC1=O
InChIInChI=1S/C13H13F4NO/c14-11-8(4-3-5-9(11)13(15,16)17)12(18)7-2-1-6-10(12)19/h3-5H,1-2,6-7,18H2
InChIKeyNGGWJMGWFKYNDP-UHFFFAOYSA-N
XLogP3.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 139573709) is 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one is NC1(c2cccc(C(F)(F)F)c2F)CCCCC1=O.
What is the InChIKey of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is NGGWJMGWFKYNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO/c14-11-8(4-3-5-9(11)13(15,16)17)12(18)7-2-1-6-10(12)19/h3-5H,1-2,6-7,18H2.
What are the key properties of 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one?
2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 275.24 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-fluoro-3-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 139573709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).