5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole

C9H6ClF2NO — CID 130863160

IUPAC5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
SMILESFC(F)c1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H6ClF2NO/c10-4-5-1-2-7-6(3-5)13-9(14-7)8(11)12/h1-3,8H,4H2
InChIKeyMGCVCLYZECCQGP-UHFFFAOYSA-N
MW217.60 g/mol
LogP3.50
Rot. Bonds2

About 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole

5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole (PubChem CID 130863160) has the molecular formula C9H6ClF2NO and a molecular weight of 217.60 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
PubChem CID130863160
Molecular FormulaC9H6ClF2NO
Molecular Weight217.60 g/mol
Exact Mass217.01
IUPAC Name5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
SMILESFC(F)c1nc2cc(CCl)ccc2o1
InChIInChI=1S/C9H6ClF2NO/c10-4-5-1-2-7-6(3-5)13-9(14-7)8(11)12/h1-3,8H,4H2
InChIKeyMGCVCLYZECCQGP-UHFFFAOYSA-N
XLogP3.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-1,3-benzoxazol-5-ol
CID 118843102
5-(chloromethyl)-1,3-benzoxazole-2-carbonitrile
CID 131057727
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
5-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130895736
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
5-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazole
CID 84678196
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373552
2-[5-(cyanomethyl)-1,3-benzoxazol-2-yl]-2-hydroxyacetic acid
CID 118842739
2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
CID 118843437
[2-(aminomethyl)-1,3-benzoxazol-5-yl]methanamine
CID 83949465

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole?
The IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole (CID 130863160) is 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole is FC(F)c1nc2cc(CCl)ccc2o1.
What is the InChIKey of 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole?
The InChIKey is MGCVCLYZECCQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO/c10-4-5-1-2-7-6(3-5)13-9(14-7)8(11)12/h1-3,8H,4H2.
What are the key properties of 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole?
5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole has a molecular weight of 217.60 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 130863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).