(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one

C11H18F4O2 — CID 176614604

IUPAC(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one
SMILESCC(C)C(=O)[C@@H](OCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C11H18F4O2/c1-6(2)8(16)9(7(3)4)17-5-11(14,15)10(12)13/h6-7,9-10H,5H2,1-4H3/t9-/m0/s1
InChIKeyVDYCALWNZPMSAC-VIFPVBQESA-N
MW258.25 g/mol
LogP3.15
Rot. Bonds7

About (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one

(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one (PubChem CID 176614604) has the molecular formula C11H18F4O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one.

Molecular Properties

Compound Name(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one
PubChem CID176614604
Molecular FormulaC11H18F4O2
Molecular Weight258.25 g/mol
Exact Mass258.12
IUPAC Name(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one
SMILESCC(C)C(=O)[C@@H](OCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C11H18F4O2/c1-6(2)8(16)9(7(3)4)17-5-11(14,15)10(12)13/h6-7,9-10H,5H2,1-4H3/t9-/m0/s1
InChIKeyVDYCALWNZPMSAC-VIFPVBQESA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(2,2,3,3-tetrafluoropropoxy)pent-1-en-3-one
CID 167252091
3-(2,2,3,3-tetrafluoropropoxy)pentanoic acid
CID 114993438
1-propan-2-yloxy-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473882
3-amino-4-methyl-2-(2,2,3,3-tetrafluoropropoxy)pentan-1-ol
CID 114358137
1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43800992
1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43801011
4-O-(2,4-dimethylpentan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734947
1,1,2,2-tetrafluoro-3-hydroperoxypropane
CID 162542165
2,2,3,3-tetrafluoropropyl N-ethylcarbamate
CID 137320402
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethoxy]butane
CID 95757070
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
2-ethoxy-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid
CID 63073619

Frequently Asked Questions

What is the IUPAC name of (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one?
The IUPAC name of (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one (CID 176614604) is (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one.
What is the SMILES notation for (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one?
The canonical SMILES for (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one is CC(C)C(=O)[C@@H](OCC(F)(F)C(F)F)C(C)C.
What is the InChIKey of (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one?
The InChIKey is VDYCALWNZPMSAC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F4O2/c1-6(2)8(16)9(7(3)4)17-5-11(14,15)10(12)13/h6-7,9-10H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one?
(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one has a molecular weight of 258.25 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one is sourced from PubChem (CID 176614604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).