2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine

C16H22F3NO2 — CID 50962229

IUPAC2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine
SMILESCOc1ccc(CC2CN(CCCC(F)(F)F)CCO2)cc1
InChIInChI=1S/C16H22F3NO2/c1-21-14-5-3-13(4-6-14)11-15-12-20(9-10-22-15)8-2-7-16(17,18)19/h3-6,15H,2,7-12H2,1H3
InChIKeyVOVAUYVOEJPBHL-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine

2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine (PubChem CID 50962229) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine
PubChem CID50962229
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine
SMILESCOc1ccc(CC2CN(CCCC(F)(F)F)CCO2)cc1
InChIInChI=1S/C16H22F3NO2/c1-21-14-5-3-13(4-6-14)11-15-12-20(9-10-22-15)8-2-7-16(17,18)19/h3-6,15H,2,7-12H2,1H3
InChIKeyVOVAUYVOEJPBHL-UHFFFAOYSA-N
XLogP3.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine (CID 50962229) is 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine is COc1ccc(CC2CN(CCCC(F)(F)F)CCO2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine?
The InChIKey is VOVAUYVOEJPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-21-14-5-3-13(4-6-14)11-15-12-20(9-10-22-15)8-2-7-16(17,18)19/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine?
2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine has a molecular weight of 317.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-(4,4,4-trifluorobutyl)morpholine is sourced from PubChem (CID 50962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).