N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine

C8H14F3NO2 — CID 81101690

IUPACN-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCC1CCOCO1
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)2-3-12-5-7-1-4-13-6-14-7/h7,12H,1-6H2
InChIKeyQUDIABSHESVANI-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.29
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine

N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine (PubChem CID 81101690) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
PubChem CID81101690
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCC1CCOCO1
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)2-3-12-5-7-1-4-13-6-14-7/h7,12H,1-6H2
InChIKeyQUDIABSHESVANI-UHFFFAOYSA-N
XLogP1.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine (CID 81101690) is N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine is FC(F)(F)CCNCC1CCOCO1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is QUDIABSHESVANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c9-8(10,11)2-3-12-5-7-1-4-13-6-14-7/h7,12H,1-6H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine?
N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 213.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 81101690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).