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

C14H17F3N2O4 — CID 139384591

IUPAC2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyDUHDLMOECRNZTH-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.35
Rot. Bonds6

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

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (PubChem CID 139384591) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
PubChem CID139384591
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyDUHDLMOECRNZTH-UHFFFAOYSA-N
XLogP3.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 139384617
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid (CID 139384591) is 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
The InChIKey is DUHDLMOECRNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-3-13(4-2,11(20)21)19-12(22)18-9-5-7-10(8-6-9)23-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid?
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid has a molecular weight of 334.29 g/mol, XLogP of 3.35, 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)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 139384591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).