N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine

C15H21F3N2O — CID 82730015

IUPACN-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine
SMILESCCNCc1ccc(N(C)C2CCOC2)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-3-19-9-11-4-5-12(8-14(11)15(16,17)18)20(2)13-6-7-21-10-13/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3
InChIKeyITGSQUSBFXOBMQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.04
Rot. Bonds5

About N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine

N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine (PubChem CID 82730015) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine
PubChem CID82730015
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC NameN-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine
SMILESCCNCc1ccc(N(C)C2CCOC2)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-3-19-9-11-4-5-12(8-14(11)15(16,17)18)20(2)13-6-7-21-10-13/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3
InChIKeyITGSQUSBFXOBMQ-UHFFFAOYSA-N
XLogP3.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine?
The IUPAC name of N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine (CID 82730015) is N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine.
What is the SMILES notation for N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine?
The canonical SMILES for N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine is CCNCc1ccc(N(C)C2CCOC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine?
The InChIKey is ITGSQUSBFXOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-3-19-9-11-4-5-12(8-14(11)15(16,17)18)20(2)13-6-7-21-10-13/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine?
N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine has a molecular weight of 302.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine is sourced from PubChem (CID 82730015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).