2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline

C13H17F3N2O — CID 117095757

IUPAC2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1CCCNCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)9-3-4-12(11(17)8-9)19-10-2-1-6-18-7-5-10/h3-4,8,10,18H,1-2,5-7,17H2
InChIKeyPHCYLQJLTPCPEU-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.81
Rot. Bonds2

About 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline

2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline (PubChem CID 117095757) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline
PubChem CID117095757
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1CCCNCC1
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)9-3-4-12(11(17)8-9)19-10-2-1-6-18-7-5-10/h3-4,8,10,18H,1-2,5-7,17H2
InChIKeyPHCYLQJLTPCPEU-UHFFFAOYSA-N
XLogP2.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
CID 61269565
4-[4-(trifluoromethyl)phenoxy]azepane
CID 63904061
2-(4,4-dimethylcyclohexyl)oxy-5-(trifluoromethyl)aniline
CID 114340421
2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
CID 19627084
2-cyclohexyloxy-4-(trifluoromethyl)aniline
CID 162679508
2-(piperidin-3-ylmethoxy)-5-(trifluoromethyl)aniline
CID 117095791
3-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidine
CID 83807041
2-pyrrolidin-3-yloxy-5-(trifluoromethyl)benzene-1,3-diamine
CID 59268463
2-(2-methylcyclohexyl)oxy-5-(trifluoromethyl)aniline
CID 43098974
3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 83806996
4-(2,5-difluorophenoxy)azepane
CID 63905212
4-(4-tert-butyl-2-methylphenoxy)piperidine
CID 43351932

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline (CID 117095757) is 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1OC1CCCNCC1.
What is the InChIKey of 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline?
The InChIKey is PHCYLQJLTPCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)9-3-4-12(11(17)8-9)19-10-2-1-6-18-7-5-10/h3-4,8,10,18H,1-2,5-7,17H2.
What are the key properties of 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline?
2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yloxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 117095757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).