2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride

C13H14ClF4NO2 — CID 139559111

IUPAC2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2ccc(F)cc2C(F)(F)F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO2.ClH/c14-7-3-4-8(9(6-7)13(15,16)17)12(18)5-1-2-10(19)11(12)20;/h3-4,6,10,19H,1-2,5,18H2;1H
InChIKeyMOLCPKYNKYCRMY-UHFFFAOYSA-N
MW327.71 g/mol
LogP2.53
Rot. Bonds1

About 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride

2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride (PubChem CID 139559111) has the molecular formula C13H14ClF4NO2 and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
PubChem CID139559111
Molecular FormulaC13H14ClF4NO2
Molecular Weight327.71 g/mol
Exact Mass327.06
IUPAC Name2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2ccc(F)cc2C(F)(F)F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO2.ClH/c14-7-3-4-8(9(6-7)13(15,16)17)12(18)5-1-2-10(19)11(12)20;/h3-4,6,10,19H,1-2,5,18H2;1H
InChIKeyMOLCPKYNKYCRMY-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The IUPAC name of 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride (CID 139559111) is 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride is Cl.NC1(c2ccc(F)cc2C(F)(F)F)CCCC(O)C1=O.
What is the InChIKey of 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The InChIKey is MOLCPKYNKYCRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2.ClH/c14-7-3-4-8(9(6-7)13(15,16)17)12(18)5-1-2-10(19)11(12)20;/h3-4,6,10,19H,1-2,5,18H2;1H.
What are the key properties of 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride has a molecular weight of 327.71 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride is sourced from PubChem (CID 139559111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).