4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine

C14H20F3NO — CID 65092172

IUPAC4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCCNC(CCCOC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H20F3NO/c1-3-8-18-12(5-4-9-19-2)10-6-7-11(15)14(17)13(10)16/h6-7,12,18H,3-5,8-9H2,1-2H3
InChIKeyZPZSZKXIRIKYJT-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.57
Rot. Bonds8

About 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine

4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 65092172) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID65092172
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCCNC(CCCOC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H20F3NO/c1-3-8-18-12(5-4-9-19-2)10-6-7-11(15)14(17)13(10)16/h6-7,12,18H,3-5,8-9H2,1-2H3
InChIKeyZPZSZKXIRIKYJT-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
3-(2-methoxyethoxy)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 102928614
[4-methoxy-1-(2,3,4-trifluorophenyl)butyl]hydrazine
CID 105224914
4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 55186996
4-methoxy-4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 103031413
1-(3-fluoro-4-pyridinyl)-4-methoxy-N-propylbutan-1-amine
CID 113447246
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054857
4,4-dimethyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115849735
1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797
1-(3-chloro-4-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 115608743
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine (CID 65092172) is 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine is CCCNC(CCCOC)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is ZPZSZKXIRIKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-8-18-12(5-4-9-19-2)10-6-7-11(15)14(17)13(10)16/h6-7,12,18H,3-5,8-9H2,1-2H3.
What are the key properties of 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 65092172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).