(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one

C18H27FO — CID 147017780

IUPAC(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)CC(=O)[C@@H](Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C18H27FO/c1-17(2,3)12-16(20)15(18(4,5)6)11-13-7-9-14(19)10-8-13/h7-10,15H,11-12H2,1-6H3/t15-/m1/s1
InChIKeyAVCLABHYRPOSLB-OAHLLOKOSA-N
MW278.41 g/mol
LogP5.04
Rot. Bonds4

About (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one

(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one (PubChem CID 147017780) has the molecular formula C18H27FO and a molecular weight of 278.41 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one
PubChem CID147017780
Molecular FormulaC18H27FO
Molecular Weight278.41 g/mol
Exact Mass278.20
IUPAC Name(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)CC(=O)[C@@H](Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C18H27FO/c1-17(2,3)12-16(20)15(18(4,5)6)11-13-7-9-14(19)10-8-13/h7-10,15H,11-12H2,1-6H3/t15-/m1/s1
InChIKeyAVCLABHYRPOSLB-OAHLLOKOSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one (CID 147017780) is (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one is CC(C)(C)CC(=O)[C@@H](Cc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one?
The InChIKey is AVCLABHYRPOSLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27FO/c1-17(2,3)12-16(20)15(18(4,5)6)11-13-7-9-14(19)10-8-13/h7-10,15H,11-12H2,1-6H3/t15-/m1/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one?
(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one has a molecular weight of 278.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one is sourced from PubChem (CID 147017780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).