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

C17H13F6N3O — CID 118880553

IUPAC4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine
SMILESNC(CC(C(F)(F)F)C(F)(F)F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H13F6N3O/c18-16(19,20)14(17(21,22)23)8-11(24)15-26-12-7-10(1-2-13(12)27-15)9-3-5-25-6-4-9/h1-7,11,14H,8,24H2
InChIKeyXUTCQMYYXMURFY-UHFFFAOYSA-N
MW389.30 g/mol
LogP5.02
Rot. Bonds4

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

4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine (PubChem CID 118880553) has the molecular formula C17H13F6N3O and a molecular weight of 389.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine
PubChem CID118880553
Molecular FormulaC17H13F6N3O
Molecular Weight389.30 g/mol
Exact Mass389.10
IUPAC Name4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine
SMILESNC(CC(C(F)(F)F)C(F)(F)F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H13F6N3O/c18-16(19,20)14(17(21,22)23)8-11(24)15-26-12-7-10(1-2-13(12)27-15)9-3-5-25-6-4-9/h1-7,11,14H,8,24H2
InChIKeyXUTCQMYYXMURFY-UHFFFAOYSA-N
XLogP5.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 55.02
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)-3-(trifluoromethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine (CID 118880553) is 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine is NC(CC(C(F)(F)F)C(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)-3-(trifluoromethyl)butan-1-amine?
The InChIKey is XUTCQMYYXMURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O/c18-16(19,20)14(17(21,22)23)8-11(24)15-26-12-7-10(1-2-13(12)27-15)9-3-5-25-6-4-9/h1-7,11,14H,8,24H2.
What are the key properties of 4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine?
4,4,4-trifluoro-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)-3-(trifluoromethyl)butan-1-amine has a molecular weight of 389.30 g/mol, XLogP of 5.02, 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)-3-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 118880553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).