N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine

C21H13F5N2O — CID 71105427

IUPACN-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine
SMILESFc1cccc(F)c1CNc1ccc(-c2c(C(F)(F)F)oc3ccccc23)cn1
InChIInChI=1S/C21H13F5N2O/c22-15-5-3-6-16(23)14(15)11-28-18-9-8-12(10-27-18)19-13-4-1-2-7-17(13)29-20(19)21(24,25)26/h1-10H,11H2,(H,27,28)
InChIKeyJRDZTJQNULKSJY-UHFFFAOYSA-N
MW404.34 g/mol
LogP6.40
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine

N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine (PubChem CID 71105427) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine
PubChem CID71105427
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine
SMILESFc1cccc(F)c1CNc1ccc(-c2c(C(F)(F)F)oc3ccccc23)cn1
InChIInChI=1S/C21H13F5N2O/c22-15-5-3-6-16(23)14(15)11-28-18-9-8-12(10-27-18)19-13-4-1-2-7-17(13)29-20(19)21(24,25)26/h1-10H,11H2,(H,27,28)
InChIKeyJRDZTJQNULKSJY-UHFFFAOYSA-N
XLogP6.40
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine (CID 71105427) is N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine is Fc1cccc(F)c1CNc1ccc(-c2c(C(F)(F)F)oc3ccccc23)cn1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine?
The InChIKey is JRDZTJQNULKSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O/c22-15-5-3-6-16(23)14(15)11-28-18-9-8-12(10-27-18)19-13-4-1-2-7-17(13)29-20(19)21(24,25)26/h1-10H,11H2,(H,27,28).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine?
N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine has a molecular weight of 404.34 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-[2-(trifluoromethyl)-1-benzofuran-3-yl]pyridin-2-amine is sourced from PubChem (CID 71105427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).