1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid

C10H6F3NO5 — CID 138543085

IUPAC1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2ncoc2c1
InChIInChI=1S/C8H5NO3.C2HF3O2/c10-8(11)5-1-2-6-7(3-5)12-4-9-6;3-2(4,5)1(6)7/h1-4H,(H,10,11);(H,6,7)
InChIKeyZMPARKHVCGAAMV-UHFFFAOYSA-N
MW277.15 g/mol
LogP2.16
Rot. Bonds1

About 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid

1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138543085) has the molecular formula C10H6F3NO5 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138543085
Molecular FormulaC10H6F3NO5
Molecular Weight277.15 g/mol
Exact Mass277.02
IUPAC Name1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2ncoc2c1
InChIInChI=1S/C8H5NO3.C2HF3O2/c10-8(11)5-1-2-6-7(3-5)12-4-9-6;3-2(4,5)1(6)7/h1-4H,(H,10,11);(H,6,7)
InChIKeyZMPARKHVCGAAMV-UHFFFAOYSA-N
XLogP2.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
CID 116836453
1,3-benzoxazole-6-carboxamide
CID 22245908
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
CID 116927202
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
CID 116915763
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
2-(1,3-benzoxazol-6-yl)-2,2-difluoroethanol
CID 116841174
N-(4-chlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 110765115
methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate
CID 116922168
1-(1,3-benzoxazole-6-carbonyl)piperidine-4-carboxamide
CID 110765057

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138543085) is 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2ncoc2c1.
What is the InChIKey of 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZMPARKHVCGAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3.C2HF3O2/c10-8(11)5-1-2-6-7(3-5)12-4-9-6;3-2(4,5)1(6)7/h1-4H,(H,10,11);(H,6,7).
What are the key properties of 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 277.15 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138543085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).