3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine

C13H13ClFN3O — CID 146145606

IUPAC3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine
SMILESFc1cncc(Cl)c1NCc1noc2c1CCCC2
InChIInChI=1S/C13H13ClFN3O/c14-9-5-16-6-10(15)13(9)17-7-11-8-3-1-2-4-12(8)19-18-11/h5-6H,1-4,7H2,(H,16,17)
InChIKeyZXZMOLMQAYKELS-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.35
Rot. Bonds3

About 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine

3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine (PubChem CID 146145606) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine
PubChem CID146145606
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine
SMILESFc1cncc(Cl)c1NCc1noc2c1CCCC2
InChIInChI=1S/C13H13ClFN3O/c14-9-5-16-6-10(15)13(9)17-7-11-8-3-1-2-4-12(8)19-18-11/h5-6H,1-4,7H2,(H,16,17)
InChIKeyZXZMOLMQAYKELS-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine?
The IUPAC name of 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine (CID 146145606) is 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine.
What is the SMILES notation for 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine?
The canonical SMILES for 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine is Fc1cncc(Cl)c1NCc1noc2c1CCCC2.
What is the InChIKey of 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine?
The InChIKey is ZXZMOLMQAYKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-9-5-16-6-10(15)13(9)17-7-11-8-3-1-2-4-12(8)19-18-11/h5-6H,1-4,7H2,(H,16,17).
What are the key properties of 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine?
3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine has a molecular weight of 281.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyridin-4-amine is sourced from PubChem (CID 146145606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).