3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline

C14H19F2N3 — CID 63168405

IUPAC3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
SMILESNc1ccc(F)c(F)c1N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19F2N3/c15-11-3-4-12(17)14(13(11)16)19-8-5-10(9-19)18-6-1-2-7-18/h3-4,10H,1-2,5-9,17H2
InChIKeyYQYZBNZERWWTKG-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.22
Rot. Bonds2

About 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline

3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline (PubChem CID 63168405) has the molecular formula C14H19F2N3 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
PubChem CID63168405
Molecular FormulaC14H19F2N3
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
SMILESNc1ccc(F)c(F)c1N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19F2N3/c15-11-3-4-12(17)14(13(11)16)19-8-5-10(9-19)18-6-1-2-7-18/h3-4,10H,1-2,5-9,17H2
InChIKeyYQYZBNZERWWTKG-UHFFFAOYSA-N
XLogP2.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(3-morpholin-4-ylpyrrolidin-1-yl)aniline
CID 63168232
2-(azepan-1-yl)-3,4-difluoroaniline
CID 62533316
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline
CID 115558875
2,3,5,6-tetrafluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine
CID 79905317
3,4-difluoro-2-(4-methoxypiperidin-1-yl)aniline
CID 55085974
4-fluoro-5-iodo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 66099728
5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 66077256
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
1-(6-amino-2,3-difluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103194423
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 107083312
2-(2,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929599
2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097157

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The IUPAC name of 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline (CID 63168405) is 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The canonical SMILES for 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline is Nc1ccc(F)c(F)c1N1CCC(N2CCCC2)C1.
What is the InChIKey of 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The InChIKey is YQYZBNZERWWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3/c15-11-3-4-12(17)14(13(11)16)19-8-5-10(9-19)18-6-1-2-7-18/h3-4,10H,1-2,5-9,17H2.
What are the key properties of 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline has a molecular weight of 267.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 63168405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).