3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid

C11H8Cl2F3NO3 — CID 82830697

IUPAC3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
SMILESO=C(CCC(F)(F)F)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H8Cl2F3NO3/c12-6-3-5(10(19)20)4-7(13)9(6)17-8(18)1-2-11(14,15)16/h3-4H,1-2H2,(H,17,18)(H,19,20)
InChIKeyUUMWBOMZJKQNQA-UHFFFAOYSA-N
MW330.09 g/mol
LogP3.97
Rot. Bonds4

About 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid

3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid (PubChem CID 82830697) has the molecular formula C11H8Cl2F3NO3 and a molecular weight of 330.09 g/mol. Its IUPAC name is 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
PubChem CID82830697
Molecular FormulaC11H8Cl2F3NO3
Molecular Weight330.09 g/mol
Exact Mass328.98
IUPAC Name3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
SMILESO=C(CCC(F)(F)F)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H8Cl2F3NO3/c12-6-3-5(10(19)20)4-7(13)9(6)17-8(18)1-2-11(14,15)16/h3-4H,1-2H2,(H,17,18)(H,19,20)
InChIKeyUUMWBOMZJKQNQA-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
CID 82812561
3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
CID 82830785
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 82830278
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 82811030
3,5-dichloro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 82812101
3,5-dichloro-4-[[2-(cyclopropylamino)acetyl]amino]benzoic acid
CID 82830861
N-(4-amino-2,6-dichlorophenyl)-3,3,3-trifluoropropanamide
CID 16778408
N-(3,5-dichloro-2-hydroxyphenyl)-4,4,4-trifluorobutanamide
CID 104625918
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid (CID 82830697) is 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid is O=C(CCC(F)(F)F)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid?
The InChIKey is UUMWBOMZJKQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO3/c12-6-3-5(10(19)20)4-7(13)9(6)17-8(18)1-2-11(14,15)16/h3-4H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid?
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid has a molecular weight of 330.09 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid is sourced from PubChem (CID 82830697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).