2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine

C19H19F2N3O — CID 141071111

IUPAC2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
SMILESFc1cccc(F)c1-c1nc2ccc(NCCN3CCCC3)cc2o1
InChIInChI=1S/C19H19F2N3O/c20-14-4-3-5-15(21)18(14)19-23-16-7-6-13(12-17(16)25-19)22-8-11-24-9-1-2-10-24/h3-7,12,22H,1-2,8-11H2
InChIKeyJMQFWBKLKPFIJC-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.28
Rot. Bonds5

About 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine

2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine (PubChem CID 141071111) has the molecular formula C19H19F2N3O and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
PubChem CID141071111
Molecular FormulaC19H19F2N3O
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
SMILESFc1cccc(F)c1-c1nc2ccc(NCCN3CCCC3)cc2o1
InChIInChI=1S/C19H19F2N3O/c20-14-4-3-5-15(21)18(14)19-23-16-7-6-13(12-17(16)25-19)22-8-11-24-9-1-2-10-24/h3-7,12,22H,1-2,8-11H2
InChIKeyJMQFWBKLKPFIJC-UHFFFAOYSA-N
XLogP4.28
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine (CID 141071111) is 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine is Fc1cccc(F)c1-c1nc2ccc(NCCN3CCCC3)cc2o1.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The InChIKey is JMQFWBKLKPFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O/c20-14-4-3-5-15(21)18(14)19-23-16-7-6-13(12-17(16)25-19)22-8-11-24-9-1-2-10-24/h3-7,12,22H,1-2,8-11H2.
What are the key properties of 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine has a molecular weight of 343.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 141071111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).