6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one

C10H5ClF5NO2 — CID 61084407

IUPAC6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C(F)(F)C(F)(F)F)cc2o1
InChIInChI=1S/C10H5ClF5NO2/c11-7(9(12,13)10(14,15)16)4-1-2-5-6(3-4)19-8(18)17-5/h1-3,7H,(H,17,18)
InChIKeyGIRGJJLBWBRYOW-UHFFFAOYSA-N
MW301.60 g/mol
LogP3.60
Rot. Bonds2

About 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one

6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 61084407) has the molecular formula C10H5ClF5NO2 and a molecular weight of 301.60 g/mol. Its IUPAC name is 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
PubChem CID61084407
Molecular FormulaC10H5ClF5NO2
Molecular Weight301.60 g/mol
Exact Mass300.99
IUPAC Name6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C(F)(F)C(F)(F)F)cc2o1
InChIInChI=1S/C10H5ClF5NO2/c11-7(9(12,13)10(14,15)16)4-1-2-5-6(3-4)19-8(18)17-5/h1-3,7H,(H,17,18)
InChIKeyGIRGJJLBWBRYOW-UHFFFAOYSA-N
XLogP3.60
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61084010
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one (CID 61084407) is 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)C(F)(F)C(F)(F)F)cc2o1.
What is the InChIKey of 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is GIRGJJLBWBRYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5NO2/c11-7(9(12,13)10(14,15)16)4-1-2-5-6(3-4)19-8(18)17-5/h1-3,7H,(H,17,18).
What are the key properties of 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one?
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 301.60 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61084407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).