2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine

C14H20F3N — CID 79445771

IUPAC2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESCCCNC(c1cc(F)c(F)c(F)c1)C(C)CC
InChIInChI=1S/C14H20F3N/c1-4-6-18-14(9(3)5-2)10-7-11(15)13(17)12(16)8-10/h7-9,14,18H,4-6H2,1-3H3
InChIKeyLFOYZNCDKFRUGZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.19
Rot. Bonds6

About 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine

2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine (PubChem CID 79445771) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine
PubChem CID79445771
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine
SMILESCCCNC(c1cc(F)c(F)c(F)c1)C(C)CC
InChIInChI=1S/C14H20F3N/c1-4-6-18-14(9(3)5-2)10-7-11(15)13(17)12(16)8-10/h7-9,14,18H,4-6H2,1-3H3
InChIKeyLFOYZNCDKFRUGZ-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 43495812
1-(5-fluoro-3-pyridinyl)-2-methyl-N-propylbutan-1-amine
CID 63717242
2-methyl-1-(4-methylsulfanylphenyl)-N-propylbutan-1-amine
CID 105017368
5-methyl-N-propyl-1-(3,4,5-trifluorophenyl)hexan-1-amine
CID 83161134
1-(3,4-dichlorophenyl)-2-methyl-N-propylbutan-1-amine
CID 43497568
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 107539437
1-(3-fluoro-4-methylphenyl)-2-methyl-3-methylsulfanyl-N-propylpropan-1-amine
CID 114222098
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 79444566
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
1-(3,5-difluorophenyl)-2-methoxy-N-propylpropan-1-amine
CID 79616365
1-(3-fluoro-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 79446498
1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The IUPAC name of 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine (CID 79445771) is 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The canonical SMILES for 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine is CCCNC(c1cc(F)c(F)c(F)c1)C(C)CC.
What is the InChIKey of 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
The InChIKey is LFOYZNCDKFRUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-4-6-18-14(9(3)5-2)10-7-11(15)13(17)12(16)8-10/h7-9,14,18H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine?
2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine has a molecular weight of 259.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-1-(3,4,5-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 79445771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).