1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

C13H13F3N2O — CID 61422232

IUPAC1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccoc1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-18(7-9-4-5-19-8-9)12-3-2-10(17)6-11(12)13(14,15)16/h2-6,8H,7,17H2,1H3
InChIKeyBIPARTLWNLMLNZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.52
Rot. Bonds3

About 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 61422232) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID61422232
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1ccoc1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-18(7-9-4-5-19-8-9)12-3-2-10(17)6-11(12)13(14,15)16/h2-6,8H,7,17H2,1H3
InChIKeyBIPARTLWNLMLNZ-UHFFFAOYSA-N
XLogP3.52
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 61422232) is 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is CN(Cc1ccoc1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is BIPARTLWNLMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-18(7-9-4-5-19-8-9)12-3-2-10(17)6-11(12)13(14,15)16/h2-6,8H,7,17H2,1H3.
What are the key properties of 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 270.25 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(furan-3-ylmethyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 61422232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).