3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol

C15H21ClFNO2 — CID 86786666

IUPAC3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol
SMILESCC(C)C(NCC1(O)CCOC1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO2/c1-10(2)14(12-4-3-11(16)7-13(12)17)18-8-15(19)5-6-20-9-15/h3-4,7,10,14,18-19H,5-6,8-9H2,1-2H3
InChIKeyNWXOYOFKRGENHN-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.92
Rot. Bonds5

About 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol

3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol (PubChem CID 86786666) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol
PubChem CID86786666
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Name3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol
SMILESCC(C)C(NCC1(O)CCOC1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H21ClFNO2/c1-10(2)14(12-4-3-11(16)7-13(12)17)18-8-15(19)5-6-20-9-15/h3-4,7,10,14,18-19H,5-6,8-9H2,1-2H3
InChIKeyNWXOYOFKRGENHN-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol (CID 86786666) is 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol is CC(C)C(NCC1(O)CCOC1)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol?
The InChIKey is NWXOYOFKRGENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-10(2)14(12-4-3-11(16)7-13(12)17)18-8-15(19)5-6-20-9-15/h3-4,7,10,14,18-19H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol?
3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol has a molecular weight of 301.79 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 86786666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).