3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline

C10H12F2N2 — CID 66518605

IUPAC3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline
SMILESNc1cc(F)c([C@@H]2CCCN2)c(F)c1
InChIInChI=1S/C10H12F2N2/c11-7-4-6(13)5-8(12)10(7)9-2-1-3-14-9/h4-5,9,14H,1-3,13H2/t9-/m0/s1
InChIKeyYQWRXDDATQGWCM-VIFPVBQESA-N
MW198.22 g/mol
LogP1.97
Rot. Bonds1

About 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline

3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline (PubChem CID 66518605) has the molecular formula C10H12F2N2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline
PubChem CID66518605
Molecular FormulaC10H12F2N2
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline
SMILESNc1cc(F)c([C@@H]2CCCN2)c(F)c1
InChIInChI=1S/C10H12F2N2/c11-7-4-6(13)5-8(12)10(7)9-2-1-3-14-9/h4-5,9,14H,1-3,13H2/t9-/m0/s1
InChIKeyYQWRXDDATQGWCM-VIFPVBQESA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518606
(2R)-2-(4-bromo-2,6-difluorophenyl)pyrrolidine
CID 130663850
(2R)-2-(2,3,4,5,6-pentafluorophenyl)pyrrolidine;hydrochloride
CID 171196031
3-fluoro-5-[(2R)-pyrrolidin-2-yl]aniline
CID 130614762
2-(4,6-difluoro-1-benzofuran-7-yl)pyrrolidine
CID 117319206
2-(3-bromo-4,5-difluorophenyl)pyrrolidine
CID 117409353
(2R)-2-(2,6-difluoro-3-methylphenyl)pyrrolidine
CID 66518496
(2S)-2-(2,6-difluoro-4-iodophenyl)azetidine
CID 130663816
2-(2,6-difluoro-3-methylphenyl)pyrrolidine;hydrochloride
CID 138040825
2,4-difluoro-3-pyrrolidin-2-ylphenol
CID 84775150
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
5-bromo-3-fluoro-4-piperidin-2-ylbenzene-1,2-diol
CID 117468272

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline?
The IUPAC name of 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline (CID 66518605) is 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline is Nc1cc(F)c([C@@H]2CCCN2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline?
The InChIKey is YQWRXDDATQGWCM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F2N2/c11-7-4-6(13)5-8(12)10(7)9-2-1-3-14-9/h4-5,9,14H,1-3,13H2/t9-/m0/s1.
What are the key properties of 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline?
3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline has a molecular weight of 198.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline is sourced from PubChem (CID 66518605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).