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

C17H13F6N3O — CID 118864144

IUPAC1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine
SMILESNC(C(CF)C(F)(F)F)C(F)(F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H13F6N3O/c18-8-11(17(21,22)23)14(24)16(19,20)15-26-12-7-10(1-2-13(12)27-15)9-3-5-25-6-4-9/h1-7,11,14H,8,24H2
InChIKeyLMGNPNZXKLBORO-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.46
Rot. Bonds5

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

1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine (PubChem CID 118864144) has the molecular formula C17H13F6N3O and a molecular weight of 389.30 g/mol. Its IUPAC name is 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine
PubChem CID118864144
Molecular FormulaC17H13F6N3O
Molecular Weight389.30 g/mol
Exact Mass389.10
IUPAC Name1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine
SMILESNC(C(CF)C(F)(F)F)C(F)(F)c1nc2cc(-c3ccncc3)ccc2o1
InChIInChI=1S/C17H13F6N3O/c18-8-11(17(21,22)23)14(24)16(19,20)15-26-12-7-10(1-2-13(12)27-15)9-3-5-25-6-4-9/h1-7,11,14H,8,24H2
InChIKeyLMGNPNZXKLBORO-UHFFFAOYSA-N
XLogP4.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine?
The IUPAC name of 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine (CID 118864144) is 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine.
What is the SMILES notation for 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine?
The canonical SMILES for 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine is NC(C(CF)C(F)(F)F)C(F)(F)c1nc2cc(-c3ccncc3)ccc2o1.
What is the InChIKey of 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine?
The InChIKey is LMGNPNZXKLBORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O/c18-8-11(17(21,22)23)14(24)16(19,20)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 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine?
1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine has a molecular weight of 389.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,4-pentafluoro-3-(fluoromethyl)-1-(5-pyridin-4-yl-1,3-benzoxazol-2-yl)butan-2-amine is sourced from PubChem (CID 118864144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).