5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole

C14H16ClFN2O — CID 106983533

IUPAC5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCC(C)C1(c2nc3cc(Cl)c(F)cc3o2)CCNC1
InChIInChI=1S/C14H16ClFN2O/c1-8(2)14(3-4-17-7-14)13-18-11-5-9(15)10(16)6-12(11)19-13/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyABOHXDWVMIHUSO-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.51
Rot. Bonds2

About 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole

5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole (PubChem CID 106983533) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole
PubChem CID106983533
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCC(C)C1(c2nc3cc(Cl)c(F)cc3o2)CCNC1
InChIInChI=1S/C14H16ClFN2O/c1-8(2)14(3-4-17-7-14)13-18-11-5-9(15)10(16)6-12(11)19-13/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyABOHXDWVMIHUSO-UHFFFAOYSA-N
XLogP3.51
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole (CID 106983533) is 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole is CC(C)C1(c2nc3cc(Cl)c(F)cc3o2)CCNC1.
What is the InChIKey of 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole?
The InChIKey is ABOHXDWVMIHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-8(2)14(3-4-17-7-14)13-18-11-5-9(15)10(16)6-12(11)19-13/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole?
5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole has a molecular weight of 282.75 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-(3-propan-2-ylpyrrolidin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 106983533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).