1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine

C13H17F3N2 — CID 65070702

IUPAC1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine
SMILESCN1CCCC(Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H17F3N2/c1-18-5-2-3-9(4-6-18)17-10-7-11(14)13(16)12(15)8-10/h7-9,17H,2-6H2,1H3
InChIKeyVGQODOZMAIJRFO-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.00
Rot. Bonds2

About 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine

1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine (PubChem CID 65070702) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine
PubChem CID65070702
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine
SMILESCN1CCCC(Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C13H17F3N2/c1-18-5-2-3-9(4-6-18)17-10-7-11(14)13(16)12(15)8-10/h7-9,17H,2-6H2,1H3
InChIKeyVGQODOZMAIJRFO-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3,4,5-trifluoroaniline
CID 62810275
N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070158
3,4,5-trifluoro-N-(3-methylcyclohexyl)aniline
CID 62810702
4-ethyl-N-(3,4,5-trifluorophenyl)cycloheptan-1-amine
CID 65083616
N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine
CID 107598238
1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
CID 65070389
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-(2-chloro-4-fluorophenyl)-1-methylazepan-4-amine
CID 65071350
N-(3-fluoro-5-methoxyphenyl)-1-methylpiperidin-4-amine
CID 113347233
N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine
CID 65071088
1-methyl-N-[3-(2-methylpropoxy)phenyl]azepan-4-amine
CID 65070438

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine?
The IUPAC name of 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine (CID 65070702) is 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine.
What is the SMILES notation for 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine?
The canonical SMILES for 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine is CN1CCCC(Nc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine?
The InChIKey is VGQODOZMAIJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-18-5-2-3-9(4-6-18)17-10-7-11(14)13(16)12(15)8-10/h7-9,17H,2-6H2,1H3.
What are the key properties of 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine?
1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine has a molecular weight of 258.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine is sourced from PubChem (CID 65070702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).