2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole

C12H8FNO — CID 166973320

IUPAC2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole
SMILESC#Cc1cc2nc(C3CC3)oc2cc1F
InChIInChI=1S/C12H8FNO/c1-2-7-5-10-11(6-9(7)13)15-12(14-10)8-3-4-8/h1,5-6,8H,3-4H2
InChIKeyYQTXYEHBRPMKFA-UHFFFAOYSA-N
MW201.20 g/mol
LogP2.83
Rot. Bonds1

About 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole

2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole (PubChem CID 166973320) has the molecular formula C12H8FNO and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole
PubChem CID166973320
Molecular FormulaC12H8FNO
Molecular Weight201.20 g/mol
Exact Mass201.06
IUPAC Name2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole
SMILESC#Cc1cc2nc(C3CC3)oc2cc1F
InChIInChI=1S/C12H8FNO/c1-2-7-5-10-11(6-9(7)13)15-12(14-10)8-3-4-8/h1,5-6,8H,3-4H2
InChIKeyYQTXYEHBRPMKFA-UHFFFAOYSA-N
XLogP2.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-5-ethynyl-1,3-benzoxazole
CID 166973318
5,6-difluoro-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-benzoxazole
CID 90121791
2-cyclopropyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazole
CID 82230661
2-cyclopropyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzoxazole
CID 82230733
2-cyclopropyl-5,7-difluoro-1,3-benzoxazole
CID 82230076
5-chloro-6-fluoro-2-piperidin-3-yl-1,3-benzoxazole
CID 82720359
2-cyclobutyl-6,7-dihydro-5H-pyrrolo[3,4-f][1,3]benzoxazole
CID 96612054
3-(5-fluoro-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 66032790
cis-(1S,3R)-3-(6-chloro-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 106323743
N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide
CID 167449506
[4-(6-chloro-1,3-benzoxazol-2-yl)cyclohexyl]methanamine
CID 81433048
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)cyclopropan-1-ol
CID 117306724

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole?
The IUPAC name of 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole (CID 166973320) is 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole is C#Cc1cc2nc(C3CC3)oc2cc1F.
What is the InChIKey of 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole?
The InChIKey is YQTXYEHBRPMKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO/c1-2-7-5-10-11(6-9(7)13)15-12(14-10)8-3-4-8/h1,5-6,8H,3-4H2.
What are the key properties of 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole?
2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole has a molecular weight of 201.20 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole is sourced from PubChem (CID 166973320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).