2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C14H17F3N2O3 — CID 139384639

IUPAC2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-3-13(4-2,11(20)21)19-12(22)18-10-7-5-9(6-8-10)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyVOERDAYJMLXPHF-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.47
Rot. Bonds5

About 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 139384639) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID139384639
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-3-13(4-2,11(20)21)19-12(22)18-10-7-5-9(6-8-10)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyVOERDAYJMLXPHF-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 107847635
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 139384617
1-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 88569200
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 139384639) is 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is VOERDAYJMLXPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-3-13(4-2,11(20)21)19-12(22)18-10-7-5-9(6-8-10)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 139384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).