(3S)-5-amino-5-fluoro-3-methylheptan-2-one

C8H16FNO — CID 168948620

IUPAC(3S)-5-amino-5-fluoro-3-methylheptan-2-one
SMILESCCC(N)(F)C[C@H](C)C(C)=O
InChIInChI=1S/C8H16FNO/c1-4-8(9,10)5-6(2)7(3)11/h6H,4-5,10H2,1-3H3/t6-,8?/m0/s1
InChIKeyDVODFSJGVBFBFO-UUEFVBAFSA-N
MW161.22 g/mol
LogP1.64
Rot. Bonds4

About (3S)-5-amino-5-fluoro-3-methylheptan-2-one

(3S)-5-amino-5-fluoro-3-methylheptan-2-one (PubChem CID 168948620) has the molecular formula C8H16FNO and a molecular weight of 161.22 g/mol. Its IUPAC name is (3S)-5-amino-5-fluoro-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-5-amino-5-fluoro-3-methylheptan-2-one
PubChem CID168948620
Molecular FormulaC8H16FNO
Molecular Weight161.22 g/mol
Exact Mass161.12
IUPAC Name(3S)-5-amino-5-fluoro-3-methylheptan-2-one
SMILESCCC(N)(F)C[C@H](C)C(C)=O
InChIInChI=1S/C8H16FNO/c1-4-8(9,10)5-6(2)7(3)11/h6H,4-5,10H2,1-3H3/t6-,8?/m0/s1
InChIKeyDVODFSJGVBFBFO-UUEFVBAFSA-N
XLogP1.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-5-fluoro-3-methylheptan-2-one?
The IUPAC name of (3S)-5-amino-5-fluoro-3-methylheptan-2-one (CID 168948620) is (3S)-5-amino-5-fluoro-3-methylheptan-2-one.
What is the SMILES notation for (3S)-5-amino-5-fluoro-3-methylheptan-2-one?
The canonical SMILES for (3S)-5-amino-5-fluoro-3-methylheptan-2-one is CCC(N)(F)C[C@H](C)C(C)=O.
What is the InChIKey of (3S)-5-amino-5-fluoro-3-methylheptan-2-one?
The InChIKey is DVODFSJGVBFBFO-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H16FNO/c1-4-8(9,10)5-6(2)7(3)11/h6H,4-5,10H2,1-3H3/t6-,8?/m0/s1.
What are the key properties of (3S)-5-amino-5-fluoro-3-methylheptan-2-one?
(3S)-5-amino-5-fluoro-3-methylheptan-2-one has a molecular weight of 161.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-amino-5-fluoro-3-methylheptan-2-one is sourced from PubChem (CID 168948620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).