4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

C15H22F3N3 — CID 62989891

IUPAC4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(CNc1ccc(N)c(C(F)(F)F)c1)CN1CCCC1
InChIInChI=1S/C15H22F3N3/c1-11(10-21-6-2-3-7-21)9-20-12-4-5-14(19)13(8-12)15(16,17)18/h4-5,8,11,20H,2-3,6-7,9-10,19H2,1H3
InChIKeySCGOJXNDPJPVIK-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.43
Rot. Bonds5

About 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 62989891) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID62989891
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC(CNc1ccc(N)c(C(F)(F)F)c1)CN1CCCC1
InChIInChI=1S/C15H22F3N3/c1-11(10-21-6-2-3-7-21)9-20-12-4-5-14(19)13(8-12)15(16,17)18/h4-5,8,11,20H,2-3,6-7,9-10,19H2,1H3
InChIKeySCGOJXNDPJPVIK-UHFFFAOYSA-N
XLogP3.43
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.43
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

4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 62990067
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-(trifluoromethyl)pyridin-2-amine
CID 66331043
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
6-methoxy-2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)pyridine-2,5-diamine
CID 62991684
4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyridine-2-carbonitrile
CID 62994209
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161006
[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol
CID 113313129
1-N-(1-pyrrolidin-1-ylpropan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61475029
[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol
CID 103965395
N-(1-piperidin-1-ylpropan-2-yl)-4-(trifluoromethyl)aniline
CID 62646330
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
CID 102822928

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 62989891) is 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is CC(CNc1ccc(N)c(C(F)(F)F)c1)CN1CCCC1.
What is the InChIKey of 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is SCGOJXNDPJPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-11(10-21-6-2-3-7-21)9-20-12-4-5-14(19)13(8-12)15(16,17)18/h4-5,8,11,20H,2-3,6-7,9-10,19H2,1H3.
What are the key properties of 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 301.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 62989891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).