N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine

C16H23ClFNO — CID 79365483

IUPACN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO/c1-16(2,3)19-10-12-5-4-8-20-15(12)11-6-7-13(17)14(18)9-11/h6-7,9,12,15,19H,4-5,8,10H2,1-3H3
InChIKeyXQAZNOLCAQNBEJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.33
Rot. Bonds3

About N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine

N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 79365483) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID79365483
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO/c1-16(2,3)19-10-12-5-4-8-20-15(12)11-6-7-13(17)14(18)9-11/h6-7,9,12,15,19H,4-5,8,10H2,1-3H3
InChIKeyXQAZNOLCAQNBEJ-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine (CID 79365483) is N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCCOC1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is XQAZNOLCAQNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-16(2,3)19-10-12-5-4-8-20-15(12)11-6-7-13(17)14(18)9-11/h6-7,9,12,15,19H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine?
N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 299.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79365483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).