(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid

C12H10ClF3O5 — CID 68674816

IUPAC(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10ClF3O5/c13-8-3-5(1-6(11(20)21)4-9(17)18)2-7(10(8)19)12(14,15)16/h2-3,6,19H,1,4H2,(H,17,18)(H,20,21)
InChIKeyKVGAUNYCIURXTH-UHFFFAOYSA-N
MW326.65 g/mol
LogP2.78
Rot. Bonds5

About (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid

(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid (PubChem CID 68674816) has the molecular formula C12H10ClF3O5 and a molecular weight of 326.65 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid
PubChem CID68674816
Molecular FormulaC12H10ClF3O5
Molecular Weight326.65 g/mol
Exact Mass326.02
IUPAC Name(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10ClF3O5/c13-8-3-5(1-6(11(20)21)4-9(17)18)2-7(10(8)19)12(14,15)16/h2-3,6,19H,1,4H2,(H,17,18)(H,20,21)
InChIKeyKVGAUNYCIURXTH-UHFFFAOYSA-N
XLogP2.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424978
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117455854
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
CID 68591458
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The IUPAC name of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid (CID 68674816) is (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The canonical SMILES for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid is O=C(O)CC(Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The InChIKey is KVGAUNYCIURXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O5/c13-8-3-5(1-6(11(20)21)4-9(17)18)2-7(10(8)19)12(14,15)16/h2-3,6,19H,1,4H2,(H,17,18)(H,20,21).
What are the key properties of (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid?
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid has a molecular weight of 326.65 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 68674816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).