[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate

C19H21FO2 — CID 71613850

IUPAC[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(C(C)(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C19H21FO2/c1-13(21)22-18(15-6-5-7-17(20)12-15)14-8-10-16(11-9-14)19(2,3)4/h5-12,18H,1-4H3/t18-/m0/s1
InChIKeyYPCCSCAXRSTEIY-SFHVURJKSA-N
MW300.37 g/mol
LogP4.78
Rot. Bonds3

About [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate

[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate (PubChem CID 71613850) has the molecular formula C19H21FO2 and a molecular weight of 300.37 g/mol. Its IUPAC name is [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate
PubChem CID71613850
Molecular FormulaC19H21FO2
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Name[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(C(C)(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C19H21FO2/c1-13(21)22-18(15-6-5-7-17(20)12-15)14-8-10-16(11-9-14)19(2,3)4/h5-12,18H,1-4H3/t18-/m0/s1
InChIKeyYPCCSCAXRSTEIY-SFHVURJKSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate 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

p-Isopropylbenzyl acetate
CID 100990
Diphenylmethyl acetate
CID 274281
Benzenemethanol, alpha,4-dimethyl-, 1-acetate
CID 89214
2-(4-Methylphenyl)-2,3-dihydropyran-6-one
CID 53483992
(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
CID 122662634
2-(4-methylphenyl)-3-phenyl-2H-furan-5-one
CID 3745560
4,4-Bis(methoxymethyl)biphenyl
CID 1519430
4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
(+-)-trans-1,3-Diphenylallyl acetate
CID 6329567
3-(4-Fluorobenzylidene)-5-(4-isobutylphenyl)-2(3H)-furanone (9)
CID 129010585
(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
CID 16725263
4-Methoxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
CID 53382859

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate?
The IUPAC name of [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate (CID 71613850) is [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate.
What is the SMILES notation for [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate?
The canonical SMILES for [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate is CC(=O)O[C@@H](c1ccc(C(C)(C)C)cc1)c1cccc(F)c1.
What is the InChIKey of [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate?
The InChIKey is YPCCSCAXRSTEIY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21FO2/c1-13(21)22-18(15-6-5-7-17(20)12-15)14-8-10-16(11-9-14)19(2,3)4/h5-12,18H,1-4H3/t18-/m0/s1.
What are the key properties of [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate?
[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate has a molecular weight of 300.37 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate is sourced from PubChem (CID 71613850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).