(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one

C10H17F2NO — CID 167126222

IUPAC(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one
SMILESCC(=O)[C@H](N)CC1CCC(F)(F)CC1
InChIInChI=1S/C10H17F2NO/c1-7(14)9(13)6-8-2-4-10(11,12)5-3-8/h8-9H,2-6,13H2,1H3/t9-/m1/s1
InChIKeyGBSLAZGBNZXQOL-SECBINFHSA-N
MW205.25 g/mol
LogP2.12
Rot. Bonds3

About (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one

(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one (PubChem CID 167126222) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one
PubChem CID167126222
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one
SMILESCC(=O)[C@H](N)CC1CCC(F)(F)CC1
InChIInChI=1S/C10H17F2NO/c1-7(14)9(13)6-8-2-4-10(11,12)5-3-8/h8-9H,2-6,13H2,1H3/t9-/m1/s1
InChIKeyGBSLAZGBNZXQOL-SECBINFHSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one?
The IUPAC name of (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one (CID 167126222) is (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one.
What is the SMILES notation for (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one?
The canonical SMILES for (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one is CC(=O)[C@H](N)CC1CCC(F)(F)CC1.
What is the InChIKey of (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one?
The InChIKey is GBSLAZGBNZXQOL-SECBINFHSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-7(14)9(13)6-8-2-4-10(11,12)5-3-8/h8-9H,2-6,13H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one?
(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one has a molecular weight of 205.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one is sourced from PubChem (CID 167126222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).