2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid

C12H12F3NO4 — CID 115467582

IUPAC2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(N)=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-2-8(11(18)19)20-9-4-3-6(10(16)17)5-7(9)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17)(H,18,19)
InChIKeySPANTFUGVVLTMQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid

2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 115467582) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID115467582
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(N)=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-2-8(11(18)19)20-9-4-3-6(10(16)17)5-7(9)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17)(H,18,19)
InChIKeySPANTFUGVVLTMQ-UHFFFAOYSA-N
XLogP2.05
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(trifluoromethoxy)-3-(trifluoromethyl)benzamide
CID 170999511
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-butan-2-yloxy-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 115468073
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
CID 118619612
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
CID 83037158
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
3-amino-4-(trifluoromethyl)benzamide
CID 70566293

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid (CID 115467582) is 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid is CCC(Oc1ccc(C(N)=O)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is SPANTFUGVVLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-2-8(11(18)19)20-9-4-3-6(10(16)17)5-7(9)12(13,14)15/h3-5,8H,2H2,1H3,(H2,16,17)(H,18,19).
What are the key properties of 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid?
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 115467582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).