N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine

C17H21F6NO2 — CID 123470625

IUPACN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(C)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO2/c1-5-8-24(3)10-13-7-6-12(2)14(9-13)15(16(18,19)20,17(21,22)23)26-11-25-4/h5-7,9H,1,8,10-11H2,2-4H3
InChIKeyLXRKQRXBCOHINS-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.55
Rot. Bonds8

About N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine

N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 123470625) has the molecular formula C17H21F6NO2 and a molecular weight of 385.35 g/mol. Its IUPAC name is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine
PubChem CID123470625
Molecular FormulaC17H21F6NO2
Molecular Weight385.35 g/mol
Exact Mass385.15
IUPAC NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc(C)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C17H21F6NO2/c1-5-8-24(3)10-13-7-6-12(2)14(9-13)15(16(18,19)20,17(21,22)23)26-11-25-4/h5-7,9H,1,8,10-11H2,2-4H3
InChIKeyLXRKQRXBCOHINS-UHFFFAOYSA-N
XLogP4.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine (CID 123470625) is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine is C=CCN(C)Cc1ccc(C)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is LXRKQRXBCOHINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6NO2/c1-5-8-24(3)10-13-7-6-12(2)14(9-13)15(16(18,19)20,17(21,22)23)26-11-25-4/h5-7,9H,1,8,10-11H2,2-4H3.
What are the key properties of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine?
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 385.35 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 123470625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).