2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline

C11H12F4N2 — CID 107643785

IUPAC2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESFc1cc(F)c(F)c(NCC2CCCN2)c1F
InChIInChI=1S/C11H12F4N2/c12-7-4-8(13)10(15)11(9(7)14)17-5-6-2-1-3-16-6/h4,6,16-17H,1-3,5H2
InChIKeyPCLCGYIWKRWEDH-UHFFFAOYSA-N
MW248.22 g/mol
LogP2.41
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline

2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 107643785) has the molecular formula C11H12F4N2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID107643785
Molecular FormulaC11H12F4N2
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESFc1cc(F)c(F)c(NCC2CCCN2)c1F
InChIInChI=1S/C11H12F4N2/c12-7-4-8(13)10(15)11(9(7)14)17-5-6-2-1-3-16-6/h4,6,16-17H,1-3,5H2
InChIKeyPCLCGYIWKRWEDH-UHFFFAOYSA-N
XLogP2.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetramethyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208055
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)aniline
CID 106632842
2,4,6-trichloro-N-(piperidin-2-ylmethyl)aniline
CID 106633086
4-chloro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 103693086
2-fluoro-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638811
4-fluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638789
2-[[5-(difluoromethyl)-2,3-difluorophenyl]methyl]pyrrolidine
CID 117369679
2-[(2,3,5,6-tetrafluorophenoxy)methyl]piperidine
CID 103289558
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
2-[(3-bromo-2,5,6-trifluorophenyl)methyl]pyrrolidine
CID 117118294
(2R)-N-(2,3,5,6-tetrafluorophenyl)pyrrolidine-2-carboxamide
CID 107641757

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline (CID 107643785) is 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline is Fc1cc(F)c(F)c(NCC2CCCN2)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is PCLCGYIWKRWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2/c12-7-4-8(13)10(15)11(9(7)14)17-5-6-2-1-3-16-6/h4,6,16-17H,1-3,5H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline?
2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 248.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 107643785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).