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

C12H11F3O4 — CID 18948511

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-3-1-7(2-4-9)5-8(11(18)19)6-10(16)17/h1-4,8H,5-6H2,(H,16,17)(H,18,19)
InChIKeyOFYADYZNMDKXIW-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.42
Rot. Bonds5

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

2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid (PubChem CID 18948511) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
PubChem CID18948511
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-3-1-7(2-4-9)5-8(11(18)19)6-10(16)17/h1-4,8H,5-6H2,(H,16,17)(H,18,19)
InChIKeyOFYADYZNMDKXIW-UHFFFAOYSA-N
XLogP2.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
2-benzylbutanedioic acid;ethanol
CID 174894815
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
(2S)-2-[[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 68674816
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid (CID 18948511) is 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid is O=C(O)CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid?
The InChIKey is OFYADYZNMDKXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)9-3-1-7(2-4-9)5-8(11(18)19)6-10(16)17/h1-4,8H,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid?
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid has a molecular weight of 276.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 18948511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).