N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

C12H16F3N3O — CID 56903562

IUPACN-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cccnc1NCC1CNCCOC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-2-1-3-17-11(10)18-7-9-6-16-4-5-19-8-9/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyNDBDTWNHFWNFQD-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.75
Rot. Bonds3

About N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 56903562) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID56903562
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cccnc1NCC1CNCCOC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-2-1-3-17-11(10)18-7-9-6-16-4-5-19-8-9/h1-3,9,16H,4-8H2,(H,17,18)
InChIKeyNDBDTWNHFWNFQD-UHFFFAOYSA-N
XLogP1.75
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine (CID 56903562) is N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cccnc1NCC1CNCCOC1.
What is the InChIKey of N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NDBDTWNHFWNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)10-2-1-3-17-11(10)18-7-9-6-16-4-5-19-8-9/h1-3,9,16H,4-8H2,(H,17,18).
What are the key properties of N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 275.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 56903562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).