4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

C14H20F3N3 — CID 63276067

IUPAC4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN1CCC(CN(C)c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H20F3N3/c1-19-6-5-10(8-19)9-20(2)11-3-4-13(18)12(7-11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeySRYZEXROCCCZOQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.68
Rot. Bonds3

About 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 63276067) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID63276067
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN1CCC(CN(C)c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H20F3N3/c1-19-6-5-10(8-19)9-20(2)11-3-4-13(18)12(7-11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeySRYZEXROCCCZOQ-UHFFFAOYSA-N
XLogP2.68
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 63276067) is 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is CN1CCC(CN(C)c2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is SRYZEXROCCCZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c1-19-6-5-10(8-19)9-20(2)11-3-4-13(18)12(7-11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3.
What are the key properties of 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 287.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 63276067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).