2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one

C11H19F2NO — CID 135136296

IUPAC2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one
SMILESCCC(F)(F)C1CCC(=O)C(CN)C1C
InChIInChI=1S/C11H19F2NO/c1-3-11(12,13)9-4-5-10(15)8(6-14)7(9)2/h7-9H,3-6,14H2,1-2H3
InChIKeyWTIXFJRNZBTHQL-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.22
Rot. Bonds3

About 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one

2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one (PubChem CID 135136296) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one
PubChem CID135136296
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one
SMILESCCC(F)(F)C1CCC(=O)C(CN)C1C
InChIInChI=1S/C11H19F2NO/c1-3-11(12,13)9-4-5-10(15)8(6-14)7(9)2/h7-9H,3-6,14H2,1-2H3
InChIKeyWTIXFJRNZBTHQL-UHFFFAOYSA-N
XLogP2.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one?
The IUPAC name of 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one (CID 135136296) is 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one?
The canonical SMILES for 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one is CCC(F)(F)C1CCC(=O)C(CN)C1C.
What is the InChIKey of 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one?
The InChIKey is WTIXFJRNZBTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-3-11(12,13)9-4-5-10(15)8(6-14)7(9)2/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one?
2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one has a molecular weight of 219.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one is sourced from PubChem (CID 135136296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).