4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one

C14H25F2NO — CID 114225607

IUPAC4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)9-11(17)7-12(18)6-10-4-5-14(15,16)8-10/h10-11H,4-9,17H2,1-3H3
InChIKeyMRMLMZLNGWNDOH-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.53
Rot. Bonds5

About 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one

4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one (PubChem CID 114225607) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one
PubChem CID114225607
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)9-11(17)7-12(18)6-10-4-5-14(15,16)8-10/h10-11H,4-9,17H2,1-3H3
InChIKeyMRMLMZLNGWNDOH-UHFFFAOYSA-N
XLogP3.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one?
The IUPAC name of 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one (CID 114225607) is 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one.
What is the SMILES notation for 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one?
The canonical SMILES for 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one is CC(C)(C)CC(N)CC(=O)CC1CCC(F)(F)C1.
What is the InChIKey of 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one?
The InChIKey is MRMLMZLNGWNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-13(2,3)9-11(17)7-12(18)6-10-4-5-14(15,16)8-10/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one?
4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one has a molecular weight of 261.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,3-difluorocyclopentyl)-6,6-dimethylheptan-2-one is sourced from PubChem (CID 114225607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).