2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid

C11H8ClF3O5 — CID 69046821

IUPAC2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O5/c12-7-2-1-5(3-6(9(16)17)10(18)19)4-8(7)20-11(13,14)15/h1-2,4,6H,3H2,(H,16,17)(H,18,19)
InChIKeyRRACPIZLTNNWDN-UHFFFAOYSA-N
MW312.63 g/mol
LogP2.57
Rot. Bonds5

About 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid

2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid (PubChem CID 69046821) has the molecular formula C11H8ClF3O5 and a molecular weight of 312.63 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
PubChem CID69046821
Molecular FormulaC11H8ClF3O5
Molecular Weight312.63 g/mol
Exact Mass312.00
IUPAC Name2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8ClF3O5/c12-7-2-1-5(3-6(9(16)17)10(18)19)4-8(7)20-11(13,14)15/h1-2,4,6H,3H2,(H,16,17)(H,18,19)
InChIKeyRRACPIZLTNNWDN-UHFFFAOYSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
N-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2-oxobutanamide
CID 159882631
[4-chloro-3-(trifluoromethoxy)phenyl]methyl piperazine-1-carboxylate
CID 66720697
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methylsulfanyl]-2-cyclopentylacetamide
CID 162644479
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
2-amino-3-[3-chloro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170892599
2-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998831
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid (CID 69046821) is 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid is O=C(O)C(Cc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?
The InChIKey is RRACPIZLTNNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O5/c12-7-2-1-5(3-6(9(16)17)10(18)19)4-8(7)20-11(13,14)15/h1-2,4,6H,3H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid?
2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid has a molecular weight of 312.63 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 69046821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).