3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid

C12H11Cl2F3N2O4 — CID 122088279

IUPAC3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11Cl2F3N2O4/c13-7-3-6(19-11(22)18-2-1-9(20)21)4-8(14)10(7)23-5-12(15,16)17/h3-4H,1-2,5H2,(H,20,21)(H2,18,19,22)
InChIKeyAKZYDBAWQCJNJJ-UHFFFAOYSA-N
MW375.13 g/mol
LogP3.53
Rot. Bonds6

About 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid

3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid (PubChem CID 122088279) has the molecular formula C12H11Cl2F3N2O4 and a molecular weight of 375.13 g/mol. Its IUPAC name is 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
PubChem CID122088279
Molecular FormulaC12H11Cl2F3N2O4
Molecular Weight375.13 g/mol
Exact Mass374.00
IUPAC Name3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11Cl2F3N2O4/c13-7-3-6(19-11(22)18-2-1-9(20)21)4-8(14)10(7)23-5-12(15,16)17/h3-4H,1-2,5H2,(H,20,21)(H2,18,19,22)
InChIKeyAKZYDBAWQCJNJJ-UHFFFAOYSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.13
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
3-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122084699
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
1-(3,5-dichloro-4-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113457028
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid (CID 122088279) is 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1cc(Cl)c(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
The InChIKey is AKZYDBAWQCJNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O4/c13-7-3-6(19-11(22)18-2-1-9(20)21)4-8(14)10(7)23-5-12(15,16)17/h3-4H,1-2,5H2,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid?
3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid has a molecular weight of 375.13 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122088279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).