1-[[4-(trifluoromethyl)phenyl]methyl]azepane

C14H18F3N — CID 792578

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]azepane
SMILESFC(F)(F)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H18F3N/c15-14(16,17)13-7-5-12(6-8-13)11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2
InChIKeyAGGFZSYDRDIGDW-UHFFFAOYSA-N
MW257.30 g/mol
LogP4.08
Rot. Bonds2

About 1-[[4-(trifluoromethyl)phenyl]methyl]azepane

1-[[4-(trifluoromethyl)phenyl]methyl]azepane (PubChem CID 792578) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]azepane.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]azepane
PubChem CID792578
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]azepane
SMILESFC(F)(F)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C14H18F3N/c15-14(16,17)13-7-5-12(6-8-13)11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2
InChIKeyAGGFZSYDRDIGDW-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]azepane?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]azepane (CID 792578) is 1-[[4-(trifluoromethyl)phenyl]methyl]azepane.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]azepane?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]azepane is FC(F)(F)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]azepane?
The InChIKey is AGGFZSYDRDIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c15-14(16,17)13-7-5-12(6-8-13)11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]azepane?
1-[[4-(trifluoromethyl)phenyl]methyl]azepane has a molecular weight of 257.30 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]azepane is sourced from PubChem (CID 792578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).