3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine

C19H20F5NO2 — CID 170865479

IUPAC3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H20F5NO2/c1-25(2)8-4-5-11-6-7-13(26-3)12(9-11)10-27-19-17(23)15(21)14(20)16(22)18(19)24/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyOFUWBMKMGDJVBZ-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine

3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170865479) has the molecular formula C19H20F5NO2 and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
PubChem CID170865479
Molecular FormulaC19H20F5NO2
Molecular Weight389.36 g/mol
Exact Mass389.14
IUPAC Name3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccc(CCCN(C)C)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H20F5NO2/c1-25(2)8-4-5-11-6-7-13(26-3)12(9-11)10-27-19-17(23)15(21)14(20)16(22)18(19)24/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyOFUWBMKMGDJVBZ-UHFFFAOYSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-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 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine (CID 170865479) is 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine is COc1ccc(CCCN(C)C)cc1COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is OFUWBMKMGDJVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5NO2/c1-25(2)8-4-5-11-6-7-13(26-3)12(9-11)10-27-19-17(23)15(21)14(20)16(22)18(19)24/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine?
3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 389.36 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).