N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

C19H19F3N2O3 — CID 47983986

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)nc1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)14-2-4-17(23-10-14)24-11-18(5-7-25-8-6-18)13-1-3-15-16(9-13)27-12-26-15/h1-4,9-10H,5-8,11-12H2,(H,23,24)
InChIKeyYKRQHHASSHEXIQ-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.99
Rot. Bonds4

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 47983986) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID47983986
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)nc1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)14-2-4-17(23-10-14)24-11-18(5-7-25-8-6-18)13-1-3-15-16(9-13)27-12-26-15/h1-4,9-10H,5-8,11-12H2,(H,23,24)
InChIKeyYKRQHHASSHEXIQ-UHFFFAOYSA-N
XLogP3.99
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (CID 47983986) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)nc1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YKRQHHASSHEXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)14-2-4-17(23-10-14)24-11-18(5-7-25-8-6-18)13-1-3-15-16(9-13)27-12-26-15/h1-4,9-10H,5-8,11-12H2,(H,23,24).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 380.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 47983986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).