[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine

C20H23F3N2O2 — CID 118156652

IUPAC[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
SMILESNCc1c(Oc2ccc(OC(F)(F)F)cc2)cccc1N1CCCCCC1
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)27-16-10-8-15(9-11-16)26-19-7-5-6-18(17(19)14-24)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14,24H2
InChIKeyRITCIPZPYAZBMV-UHFFFAOYSA-N
MW380.41 g/mol
LogP5.22
Rot. Bonds5

About [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine

[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine (PubChem CID 118156652) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
PubChem CID118156652
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
SMILESNCc1c(Oc2ccc(OC(F)(F)F)cc2)cccc1N1CCCCCC1
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)27-16-10-8-15(9-11-16)26-19-7-5-6-18(17(19)14-24)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14,24H2
InChIKeyRITCIPZPYAZBMV-UHFFFAOYSA-N
XLogP5.22
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The IUPAC name of [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine (CID 118156652) is [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine.
What is the SMILES notation for [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The canonical SMILES for [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine is NCc1c(Oc2ccc(OC(F)(F)F)cc2)cccc1N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
The InChIKey is RITCIPZPYAZBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c21-20(22,23)27-16-10-8-15(9-11-16)26-19-7-5-6-18(17(19)14-24)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14,24H2.
What are the key properties of [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine?
[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine has a molecular weight of 380.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine is sourced from PubChem (CID 118156652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).