N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine

C12H18F3N2O+ — CID 7379238

IUPACN-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
SMILESCC(C)OCCCNc1ccc(C(F)(F)F)c[nH+]1
InChIInChI=1S/C12H17F3N2O/c1-9(2)18-7-3-6-16-11-5-4-10(8-17-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/p+1
InChIKeyXVXGJUFEIKZLSW-UHFFFAOYSA-O
MW263.28 g/mol
LogP2.75
Rot. Bonds6

About N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine

N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine (PubChem CID 7379238) has the molecular formula C12H18F3N2O+ and a molecular weight of 263.28 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
PubChem CID7379238
Molecular FormulaC12H18F3N2O+
Molecular Weight263.28 g/mol
Exact Mass263.14
IUPAC NameN-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
SMILESCC(C)OCCCNc1ccc(C(F)(F)F)c[nH+]1
InChIInChI=1S/C12H17F3N2O/c1-9(2)18-7-3-6-16-11-5-4-10(8-17-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/p+1
InChIKeyXVXGJUFEIKZLSW-UHFFFAOYSA-O
XLogP2.75
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The IUPAC name of N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine (CID 7379238) is N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine is CC(C)OCCCNc1ccc(C(F)(F)F)c[nH+]1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
The InChIKey is XVXGJUFEIKZLSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F3N2O/c1-9(2)18-7-3-6-16-11-5-4-10(8-17-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)/p+1.
What are the key properties of N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine?
N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine has a molecular weight of 263.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine is sourced from PubChem (CID 7379238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).