1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane

C17H24F3N — CID 162613283

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
SMILESCCCC1CCCN(c2ccc(C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N/c1-3-5-14-6-4-10-21(11-9-14)15-8-7-13(2)16(12-15)17(18,19)20/h7-8,12,14H,3-6,9-11H2,1-2H3
InChIKeyMNWXMODCIOCNNV-UHFFFAOYSA-N
MW299.38 g/mol
LogP5.42
Rot. Bonds3

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane

1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane (PubChem CID 162613283) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
PubChem CID162613283
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
SMILESCCCC1CCCN(c2ccc(C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H24F3N/c1-3-5-14-6-4-10-21(11-9-14)15-8-7-13(2)16(12-15)17(18,19)20/h7-8,12,14H,3-6,9-11H2,1-2H3
InChIKeyMNWXMODCIOCNNV-UHFFFAOYSA-N
XLogP5.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.38
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
[3-(4-propylazepan-1-yl)phenyl]methanamine
CID 102814056
2-methyl-6-(4-propylazepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81218537
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
CID 102624388
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpiperidin-3-amine
CID 64855894
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465
[(2R)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 143518892
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
CID 107085565

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane (CID 162613283) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane is CCCC1CCCN(c2ccc(C)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane?
The InChIKey is MNWXMODCIOCNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N/c1-3-5-14-6-4-10-21(11-9-14)15-8-7-13(2)16(12-15)17(18,19)20/h7-8,12,14H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane?
1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane has a molecular weight of 299.38 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane is sourced from PubChem (CID 162613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).