4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one

C13H14F3NO — CID 115048005

IUPAC4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESNC1(c2ccccc2C(F)(F)F)CCC(=O)CC1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-10(11)12(17)7-5-9(18)6-8-12/h1-4H,5-8,17H2
InChIKeyXTFISDHSMQLGNQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.00
Rot. Bonds1

About 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one

4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 115048005) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID115048005
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESNC1(c2ccccc2C(F)(F)F)CCC(=O)CC1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-10(11)12(17)7-5-9(18)6-8-12/h1-4H,5-8,17H2
InChIKeyXTFISDHSMQLGNQ-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 115048005) is 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one is NC1(c2ccccc2C(F)(F)F)CCC(=O)CC1.
What is the InChIKey of 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is XTFISDHSMQLGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)11-4-2-1-3-10(11)12(17)7-5-9(18)6-8-12/h1-4H,5-8,17H2.
What are the key properties of 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one?
4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 257.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 115048005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).