4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine

C16H14F3N3O — CID 118864301

IUPAC4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)6-3-12(20)15-22-13-9-11(1-2-14(13)23-15)10-4-7-21-8-5-10/h1-2,4-5,7-9,12H,3,6,20H2
InChIKeyCGWIBVVNEGCNIP-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.23
Rot. Bonds4

About 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine

4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine (PubChem CID 118864301) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine
PubChem CID118864301
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)6-3-12(20)15-22-13-9-11(1-2-14(13)23-15)10-4-7-21-8-5-10/h1-2,4-5,7-9,12H,3,6,20H2
InChIKeyCGWIBVVNEGCNIP-UHFFFAOYSA-N
XLogP4.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine (CID 118864301) is 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine is NC(CCC(F)(F)F)c1nc2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine?
The InChIKey is CGWIBVVNEGCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)6-3-12(20)15-22-13-9-11(1-2-14(13)23-15)10-4-7-21-8-5-10/h1-2,4-5,7-9,12H,3,6,20H2.
What are the key properties of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine?
4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine has a molecular weight of 321.30 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-1-amine is sourced from PubChem (CID 118864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).