2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline

C13H10ClF3N2O — CID 89187865

IUPAC2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1=CNC=C(Cl)C=C1
InChIInChI=1S/C13H10ClF3N2O/c14-9-2-3-10(7-19-6-9)20-12-4-1-8(5-11(12)18)13(15,16)17/h1-7,19H,18H2
InChIKeyFBOZQTLZPXUITJ-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.75
Rot. Bonds2

About 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline

2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline (PubChem CID 89187865) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline
PubChem CID89187865
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1=CNC=C(Cl)C=C1
InChIInChI=1S/C13H10ClF3N2O/c14-9-2-3-10(7-19-6-9)20-12-4-1-8(5-11(12)18)13(15,16)17/h1-7,19H,18H2
InChIKeyFBOZQTLZPXUITJ-UHFFFAOYSA-N
XLogP3.75
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline (CID 89187865) is 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1OC1=CNC=C(Cl)C=C1.
What is the InChIKey of 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline?
The InChIKey is FBOZQTLZPXUITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c14-9-2-3-10(7-19-6-9)20-12-4-1-8(5-11(12)18)13(15,16)17/h1-7,19H,18H2.
What are the key properties of 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline?
2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline has a molecular weight of 302.68 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-azepin-3-yl)oxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 89187865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).