cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline

C12H16F4N2 — CID 158995511

IUPACcyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline
SMILESNCC1CCC1.Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C7H5F4N.C5H11N/c8-4-1-2-6(12)5(3-4)7(9,10)11;6-4-5-2-1-3-5/h1-3H,12H2;5H,1-4,6H2
InChIKeyJQRPYBAIQPPCKW-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.17
Rot. Bonds1

About cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline

cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline (PubChem CID 158995511) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Namecyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline
PubChem CID158995511
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Namecyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline
SMILESNCC1CCC1.Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C7H5F4N.C5H11N/c8-4-1-2-6(12)5(3-4)7(9,10)11;6-4-5-2-1-3-5/h1-3H,12H2;5H,1-4,6H2
InChIKeyJQRPYBAIQPPCKW-UHFFFAOYSA-N
XLogP3.17
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline?
The IUPAC name of cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline (CID 158995511) is cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline.
What is the SMILES notation for cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline?
The canonical SMILES for cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline is NCC1CCC1.Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline?
The InChIKey is JQRPYBAIQPPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4N.C5H11N/c8-4-1-2-6(12)5(3-4)7(9,10)11;6-4-5-2-1-3-5/h1-3H,12H2;5H,1-4,6H2.
What are the key properties of cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline?
cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline has a molecular weight of 264.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethanamine;4-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 158995511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).