N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine

C15H20F4N2 — CID 104974295

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
SMILESCN(Cc1ccc(F)c(C(F)(F)F)c1)C1CCCNCC1
InChIInChI=1S/C15H20F4N2/c1-21(12-3-2-7-20-8-6-12)10-11-4-5-14(16)13(9-11)15(17,18)19/h4-5,9,12,20H,2-3,6-8,10H2,1H3
InChIKeyIEYMBSFTNGKBOQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.42
Rot. Bonds3

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine (PubChem CID 104974295) has the molecular formula C15H20F4N2 and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
PubChem CID104974295
Molecular FormulaC15H20F4N2
Molecular Weight304.33 g/mol
Exact Mass304.16
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
SMILESCN(Cc1ccc(F)c(C(F)(F)F)c1)C1CCCNCC1
InChIInChI=1S/C15H20F4N2/c1-21(12-3-2-7-20-8-6-12)10-11-4-5-14(16)13(9-11)15(17,18)19/h4-5,9,12,20H,2-3,6-8,10H2,1H3
InChIKeyIEYMBSFTNGKBOQ-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[azepan-4-yl(methyl)amino]methyl]-2-fluorophenol
CID 107692170
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 63643681
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 43607110
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
N-[[4-(difluoromethyl)phenyl]methyl]-N-methylazepan-4-amine;hydrochloride
CID 120845420
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methyl-1-piperidin-2-ylmethanamine
CID 106622812
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43607736
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methylcyclobutanamine
CID 107878648
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 63642278
N-[(2-bromo-4-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974386

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine (CID 104974295) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine is CN(Cc1ccc(F)c(C(F)(F)F)c1)C1CCCNCC1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine?
The InChIKey is IEYMBSFTNGKBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2/c1-21(12-3-2-7-20-8-6-12)10-11-4-5-14(16)13(9-11)15(17,18)19/h4-5,9,12,20H,2-3,6-8,10H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine has a molecular weight of 304.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine is sourced from PubChem (CID 104974295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).