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

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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).