4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde

C8H8FNO2 — CID 105434012

IUPAC4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
SMILESO=Cc1noc2c1C(F)CCC2
InChIInChI=1S/C8H8FNO2/c9-5-2-1-3-7-8(5)6(4-11)10-12-7/h4-5H,1-3H2
InChIKeyHKDZWPNWTHBKJY-UHFFFAOYSA-N
MW169.16 g/mol
LogP1.83
Rot. Bonds1

About 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde

4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde (PubChem CID 105434012) has the molecular formula C8H8FNO2 and a molecular weight of 169.16 g/mol. Its IUPAC name is 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
PubChem CID105434012
Molecular FormulaC8H8FNO2
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde
SMILESO=Cc1noc2c1C(F)CCC2
InChIInChI=1S/C8H8FNO2/c9-5-2-1-3-7-8(5)6(4-11)10-12-7/h4-5H,1-3H2
InChIKeyHKDZWPNWTHBKJY-UHFFFAOYSA-N
XLogP1.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 820561
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carbaldehyde
CID 14880804
4H,5H,6H,7H,8H-cyclohepta[d][1,2]oxazole-3-carbaldehyde
CID 83863035
4,5,6,7-Tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 45382094
3-Methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 304261
4H,5H,6H-cyclopenta(d)(1,2)oxazole-3-carbaldehyde
CID 28808650
3-(Chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 50988923
(5,5-Difluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanol
CID 155820023
3-(Chloromethyl)-5,5-difluoro-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 164659273
N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
CID 2728884
Ethyl 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
CID 281513

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde (CID 105434012) is 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde.
What is the SMILES notation for 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The canonical SMILES for 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde is O=Cc1noc2c1C(F)CCC2.
What is the InChIKey of 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
The InChIKey is HKDZWPNWTHBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c9-5-2-1-3-7-8(5)6(4-11)10-12-7/h4-5H,1-3H2.
What are the key properties of 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde?
4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde has a molecular weight of 169.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbaldehyde is sourced from PubChem (CID 105434012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).