2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine

C13H16BrF3N2O — CID 107286938

IUPAC2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-2-20-11-6-9(18)12(11)19-10-5-7(14)3-4-8(10)13(15,16)17/h3-5,9,11-12,19H,2,6,18H2,1H3
InChIKeyUYAFHRDOJRKGQC-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.38
Rot. Bonds4

About 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine

2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine (PubChem CID 107286938) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine
PubChem CID107286938
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-2-20-11-6-9(18)12(11)19-10-5-7(14)3-4-8(10)13(15,16)17/h3-5,9,11-12,19H,2,6,18H2,1H3
InChIKeyUYAFHRDOJRKGQC-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
CID 66197260
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzamide
CID 66197069
N-(2-amino-4-ethoxycyclobutyl)-4-bromo-2-hydroxybenzamide
CID 66197803
4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107286948
2-[(2-amino-4-ethoxycyclobutyl)amino]-4-methylbenzonitrile
CID 66197058
2-[(2-amino-4-ethoxycyclobutyl)amino]benzamide
CID 66197262
5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
CID 107286657
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
3-ethoxy-2-N-pyrimidin-2-ylcyclobutane-1,2-diamine
CID 66196480
3-ethoxy-2-N-(4-methyl-2-pyridinyl)cyclobutane-1,2-diamine
CID 66197643
N-[5-bromo-2-(trifluoromethyl)phenyl]-2-methylpiperidin-4-amine
CID 107287024
3-ethoxy-2-N-(5-methylpyrimidin-2-yl)cyclobutane-1,2-diamine
CID 66197266

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine?
The IUPAC name of 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine (CID 107286938) is 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine.
What is the SMILES notation for 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine?
The canonical SMILES for 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine?
The InChIKey is UYAFHRDOJRKGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-2-20-11-6-9(18)12(11)19-10-5-7(14)3-4-8(10)13(15,16)17/h3-5,9,11-12,19H,2,6,18H2,1H3.
What are the key properties of 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine?
2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine has a molecular weight of 353.18 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-bromo-2-(trifluoromethyl)phenyl]-3-ethoxycyclobutane-1,2-diamine is sourced from PubChem (CID 107286938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).