[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid

C10H7F3N2O4 — CID 67409455

IUPAC[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
SMILESO=C(O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C10H7F3N2O4/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17/h1-3H,4H2,(H,14,15)(H,16,17)
InChIKeyLGQMFLXQCAGNPZ-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.86
Rot. Bonds3

About [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid

[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid (PubChem CID 67409455) has the molecular formula C10H7F3N2O4 and a molecular weight of 276.17 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
PubChem CID67409455
Molecular FormulaC10H7F3N2O4
Molecular Weight276.17 g/mol
Exact Mass276.04
IUPAC Name[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
SMILESO=C(O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C10H7F3N2O4/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17/h1-3H,4H2,(H,14,15)(H,16,17)
InChIKeyLGQMFLXQCAGNPZ-UHFFFAOYSA-N
XLogP2.86
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-1,2-benzoxazol-3-amine
CID 2779751
2,6-dibutoxy-N-(5-methyl-3-isoxazolyl)benzamide
CID 2214635
4-Piperidin-4-yloxy-1,2-benzoxazol-3-amine;2,2,2-trifluoroacetic acid
CID 45488659
4-Piperidin-4-yloxy-1,2-benzoxazol-3-amine
CID 45488660
N-[(2S)-2-hydroxy-3-methoxypropyl]-6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-amine
CID 71432885
2,2,2-trifluoro-N-(4-oxochromeno[3,4-d][1,2]oxazol-3-yl)acetamide
CID 139223114
2-methoxy-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
CID 11988398
4-tert-butyl-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
CID 11988399
3-chloro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
CID 11988400
2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
CID 11988401
3,5-difluoro-N-(4-methoxy-1,2-benzoxazol-3-yl)benzamide
CID 11988403
N-(4-methoxy-1,2-benzoxazol-3-yl)-3,5-bis(trifluoromethyl)benzamide
CID 11988404

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid (CID 67409455) is [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid is O=C(O)Nc1noc2cccc(OCC(F)(F)F)c12.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The InChIKey is LGQMFLXQCAGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O4/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17/h1-3H,4H2,(H,14,15)(H,16,17).
What are the key properties of [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid has a molecular weight of 276.17 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid is sourced from PubChem (CID 67409455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).