2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid

C14H19F3N2O4 — CID 162607646

IUPAC2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NC1C=CC(OC(F)(F)F)=CC1)C(=O)O
InChIInChI=1S/C14H19F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyQTSLBAYQXGZXFK-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.68
Rot. Bonds6

About 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid

2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid (PubChem CID 162607646) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid
PubChem CID162607646
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NC1C=CC(OC(F)(F)F)=CC1)C(=O)O
InChIInChI=1S/C14H19F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyQTSLBAYQXGZXFK-UHFFFAOYSA-N
XLogP2.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid (CID 162607646) is 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid is CCC(CC)(NC(=O)NC1C=CC(OC(F)(F)F)=CC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid?
The InChIKey is QTSLBAYQXGZXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5,7-9H,3-4,6H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid?
2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid has a molecular weight of 336.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 162607646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).