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

C12H10ClF3O4 — CID 142773342

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10ClF3O4/c13-9-2-1-6(4-8(9)12(14,15)16)3-7(11(19)20)5-10(17)18/h1-2,4,7H,3,5H2,(H,17,18)(H,19,20)
InChIKeyBBJQGGDYPVRHSO-UHFFFAOYSA-N
MW310.66 g/mol
LogP3.08
Rot. Bonds5

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

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid (PubChem CID 142773342) has the molecular formula C12H10ClF3O4 and a molecular weight of 310.66 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
PubChem CID142773342
Molecular FormulaC12H10ClF3O4
Molecular Weight310.66 g/mol
Exact Mass310.02
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10ClF3O4/c13-9-2-1-6(4-8(9)12(14,15)16)3-7(11(19)20)5-10(17)18/h1-2,4,7H,3,5H2,(H,17,18)(H,19,20)
InChIKeyBBJQGGDYPVRHSO-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 68674816
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
2-benzyl-4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]methyl-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-4-oxobutanoic acid
CID 11308610
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate
CID 121484902
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid (CID 142773342) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid is O=C(O)CC(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The InChIKey is BBJQGGDYPVRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O4/c13-9-2-1-6(4-8(9)12(14,15)16)3-7(11(19)20)5-10(17)18/h1-2,4,7H,3,5H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid has a molecular weight of 310.66 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 142773342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).