7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one

C12H13F3N2O2 — CID 174202679

IUPAC7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCC(Cc1cccc2[nH]c(=O)oc12)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-7(16-6-12(13,14)15)5-8-3-2-4-9-10(8)19-11(18)17-9/h2-4,7,16H,5-6H2,1H3,(H,17,18)
InChIKeyKPJBMJFCALGAJG-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.20
Rot. Bonds4

About 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one

7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one (PubChem CID 174202679) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one
PubChem CID174202679
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCC(Cc1cccc2[nH]c(=O)oc12)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-7(16-6-12(13,14)15)5-8-3-2-4-9-10(8)19-11(18)17-9/h2-4,7,16H,5-6H2,1H3,(H,17,18)
InChIKeyKPJBMJFCALGAJG-UHFFFAOYSA-N
XLogP2.20
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one (CID 174202679) is 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one is CC(Cc1cccc2[nH]c(=O)oc12)NCC(F)(F)F.
What is the InChIKey of 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KPJBMJFCALGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7(16-6-12(13,14)15)5-8-3-2-4-9-10(8)19-11(18)17-9/h2-4,7,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one?
7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 274.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 174202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).