(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate

C18H18ClFO3 — CID 97319452

IUPAC(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-12(13-6-4-3-5-7-13)18(2,22)17(21)23-11-14-8-9-15(20)10-16(14)19/h3-10,12,22H,11H2,1-2H3/t12-,18-/m0/s1
InChIKeyKTGXYVUOCKSJMA-SGTLLEGYSA-N
MW336.79 g/mol
LogP4.08
Rot. Bonds5

About (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate

(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate (PubChem CID 97319452) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate
PubChem CID97319452
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-12(13-6-4-3-5-7-13)18(2,22)17(21)23-11-14-8-9-15(20)10-16(14)19/h3-10,12,22H,11H2,1-2H3/t12-,18-/m0/s1
InChIKeyKTGXYVUOCKSJMA-SGTLLEGYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate
CID 55925684
(2-chloro-4-fluorophenyl)methyl 2-(2-aminophenyl)acetate
CID 61321843
1-(2-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 65146783
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
1-(2-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
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3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 55307502
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
3-(4-fluorophenyl)-2-hydroxy-2-methylbutanoic acid
CID 79303766
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate (CID 97319452) is (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate is C[C@@H](c1ccccc1)[C@](C)(O)C(=O)OCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate?
The InChIKey is KTGXYVUOCKSJMA-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-12(13-6-4-3-5-7-13)18(2,22)17(21)23-11-14-8-9-15(20)10-16(14)19/h3-10,12,22H,11H2,1-2H3/t12-,18-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate?
(2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate has a molecular weight of 336.79 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl (2S,3S)-2-hydroxy-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 97319452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).