[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate

C15H19ClF2O3 — CID 139531450

IUPAC[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)C)C(O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C15H19ClF2O3/c1-9(21-13(19)14(2,3)4)15(20,8-16)11-6-5-10(17)7-12(11)18/h5-7,9,20H,8H2,1-4H3/t9-,15?/m1/s1
InChIKeyPVTNHTLQDDZLFA-WXMRUQJCSA-N
MW320.76 g/mol
LogP3.37
Rot. Bonds4

About [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate

[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 139531450) has the molecular formula C15H19ClF2O3 and a molecular weight of 320.76 g/mol. Its IUPAC name is [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate
PubChem CID139531450
Molecular FormulaC15H19ClF2O3
Molecular Weight320.76 g/mol
Exact Mass320.10
IUPAC Name[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@@H](OC(=O)C(C)(C)C)C(O)(CCl)c1ccc(F)cc1F
InChIInChI=1S/C15H19ClF2O3/c1-9(21-13(19)14(2,3)4)15(20,8-16)11-6-5-10(17)7-12(11)18/h5-7,9,20H,8H2,1-4H3/t9-,15?/m1/s1
InChIKeyPVTNHTLQDDZLFA-WXMRUQJCSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate 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

[2-(2,4-difluorophenyl)-2-hydroxy-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 70194630
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate
CID 90805539
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
CID 11717915
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate (CID 139531450) is [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate is C[C@@H](OC(=O)C(C)(C)C)C(O)(CCl)c1ccc(F)cc1F.
What is the InChIKey of [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is PVTNHTLQDDZLFA-WXMRUQJCSA-N. The full InChI is InChI=1S/C15H19ClF2O3/c1-9(21-13(19)14(2,3)4)15(20,8-16)11-6-5-10(17)7-12(11)18/h5-7,9,20H,8H2,1-4H3/t9-,15?/m1/s1.
What are the key properties of [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate?
[(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 320.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-3-(2,4-difluorophenyl)-3-hydroxybutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).