3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole

C16H13ClFNO2 — CID 39097386

IUPAC3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
SMILESFc1ccc(COc2cccc3onc(CCCl)c23)cc1
InChIInChI=1S/C16H13ClFNO2/c17-9-8-13-16-14(2-1-3-15(16)21-19-13)20-10-11-4-6-12(18)7-5-11/h1-7H,8-10H2
InChIKeyHZKHLHXORUUAOT-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.33
Rot. Bonds5

About 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole

3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole (PubChem CID 39097386) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
PubChem CID39097386
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole
SMILESFc1ccc(COc2cccc3onc(CCCl)c23)cc1
InChIInChI=1S/C16H13ClFNO2/c17-9-8-13-16-14(2-1-3-15(16)21-19-13)20-10-11-4-6-12(18)7-5-11/h1-7H,8-10H2
InChIKeyHZKHLHXORUUAOT-UHFFFAOYSA-N
XLogP4.33
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxy-1,2-benzoxazol-3-amine
CID 110282084
3-(2-chloroethyl)-7-methyl-6-phenylmethoxy-1,2-benzoxazole
CID 39097456
2-[(4-fluorophenyl)methoxy]phenol
CID 43143460
1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
5-[(4-fluorophenyl)methoxy]-3-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)chromen-4-one
CID 513244
2-[(4-fluorophenyl)methoxy]pyrimidine
CID 126953834
2-[3,4-bis[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 134127167
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
1-(chloromethyl)-4-[(4-fluorophenyl)methoxy]benzene
CID 22280023
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
CID 46398734

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The IUPAC name of 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole (CID 39097386) is 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The canonical SMILES for 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole is Fc1ccc(COc2cccc3onc(CCCl)c23)cc1.
What is the InChIKey of 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
The InChIKey is HZKHLHXORUUAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-9-8-13-16-14(2-1-3-15(16)21-19-13)20-10-11-4-6-12(18)7-5-11/h1-7H,8-10H2.
What are the key properties of 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole?
3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole has a molecular weight of 305.74 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-4-[(4-fluorophenyl)methoxy]-1,2-benzoxazole is sourced from PubChem (CID 39097386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).