2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline

C10H11F3N2 — CID 170761780

IUPAC2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline
SMILESNc1c(F)cc(N2CC[C@H](F)C2)cc1F
InChIInChI=1S/C10H11F3N2/c11-6-1-2-15(5-6)7-3-8(12)10(14)9(13)4-7/h3-4,6H,1-2,5,14H2/t6-/m0/s1
InChIKeyJDTNNRAIUIESRZ-LURJTMIESA-N
MW216.21 g/mol
LogP2.10
Rot. Bonds1

About 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline

2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline (PubChem CID 170761780) has the molecular formula C10H11F3N2 and a molecular weight of 216.21 g/mol. Its IUPAC name is 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline
PubChem CID170761780
Molecular FormulaC10H11F3N2
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline
SMILESNc1c(F)cc(N2CC[C@H](F)C2)cc1F
InChIInChI=1S/C10H11F3N2/c11-6-1-2-15(5-6)7-3-8(12)10(14)9(13)4-7/h3-4,6H,1-2,5,14H2/t6-/m0/s1
InChIKeyJDTNNRAIUIESRZ-LURJTMIESA-N
XLogP2.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
1-(4-bromo-3-fluorophenyl)pyrrolidin-3-amine
CID 65435771
4-(4,4-difluoropiperidin-1-yl)-2,6-difluoroaniline
CID 170761054
2-fluoro-6-methoxy-4-(4-methylpiperidin-1-yl)aniline
CID 166463434
(3S)-1-(6-bromo-5-fluoro-3-pyridinyl)pyrrolidin-3-amine
CID 130677279
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 90383135
[4-(3-fluoropiperidin-1-yl)phenyl]methanamine
CID 83854012
[3-(3-fluoropiperidin-1-yl)phenyl]methanamine
CID 115025964
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
N-propyl-1-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 62809687

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline?
The IUPAC name of 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline (CID 170761780) is 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline.
What is the SMILES notation for 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline?
The canonical SMILES for 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline is Nc1c(F)cc(N2CC[C@H](F)C2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline?
The InChIKey is JDTNNRAIUIESRZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F3N2/c11-6-1-2-15(5-6)7-3-8(12)10(14)9(13)4-7/h3-4,6H,1-2,5,14H2/t6-/m0/s1.
What are the key properties of 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline?
2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline has a molecular weight of 216.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]aniline is sourced from PubChem (CID 170761780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).