7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one

C14H25F2NO — CID 114225571

IUPAC7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one
SMILESCC(CCN)CCC(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-11(6-8-17)4-5-13(18)9-12-3-2-7-14(15,16)10-12/h11-12H,2-10,17H2,1H3
InChIKeyNAZVCAMGDFKHRG-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.54
Rot. Bonds7

About 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one

7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one (PubChem CID 114225571) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one
PubChem CID114225571
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one
SMILESCC(CCN)CCC(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-11(6-8-17)4-5-13(18)9-12-3-2-7-14(15,16)10-12/h11-12H,2-10,17H2,1H3
InChIKeyNAZVCAMGDFKHRG-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one?
The IUPAC name of 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one (CID 114225571) is 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one.
What is the SMILES notation for 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one?
The canonical SMILES for 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one is CC(CCN)CCC(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one?
The InChIKey is NAZVCAMGDFKHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-11(6-8-17)4-5-13(18)9-12-3-2-7-14(15,16)10-12/h11-12H,2-10,17H2,1H3.
What are the key properties of 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one?
7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one has a molecular weight of 261.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3,3-difluorocyclohexyl)-5-methylheptan-2-one is sourced from PubChem (CID 114225571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).