3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid

C14H13F6NO5 — CID 119177343

IUPAC3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C14H13F6NO5/c15-13(16,17)6-25-8-1-2-10(26-7-14(18,19)20)9(5-8)12(24)21-4-3-11(22)23/h1-2,5H,3-4,6-7H2,(H,21,24)(H,22,23)
InChIKeyZCQOAAVFWDXLBA-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.77
Rot. Bonds8

About 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid

3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid (PubChem CID 119177343) has the molecular formula C14H13F6NO5 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
PubChem CID119177343
Molecular FormulaC14H13F6NO5
Molecular Weight389.25 g/mol
Exact Mass389.07
IUPAC Name3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C14H13F6NO5/c15-13(16,17)6-25-8-1-2-10(26-7-14(18,19)20)9(5-8)12(24)21-4-3-11(22)23/h1-2,5H,3-4,6-7H2,(H,21,24)(H,22,23)
InChIKeyZCQOAAVFWDXLBA-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
N'-(cyclopropanecarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
CID 1491489
5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride
CID 23035281
acetic acid;N-[[(2R)-piperidin-2-yl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 73416119
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;hydrobromide
CID 11705938
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
N-[(2,6-dichlorophenyl)methoxy]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3816337

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid (CID 119177343) is 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
The InChIKey is ZCQOAAVFWDXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO5/c15-13(16,17)6-25-8-1-2-10(26-7-14(18,19)20)9(5-8)12(24)21-4-3-11(22)23/h1-2,5H,3-4,6-7H2,(H,21,24)(H,22,23).
What are the key properties of 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid?
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid has a molecular weight of 389.25 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119177343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).