2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline

C11H15FN2S — CID 102820426

IUPAC2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SC[C@H]2CCCN2)cc1F
InChIInChI=1S/C11H15FN2S/c12-10-6-9(3-4-11(10)13)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7,13H2/t8-/m1/s1
InChIKeyBGHSAQNKKMYGFS-MRVPVSSYSA-N
MW226.32 g/mol
LogP2.25
Rot. Bonds3

About 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline

2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline (PubChem CID 102820426) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
PubChem CID102820426
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SC[C@H]2CCCN2)cc1F
InChIInChI=1S/C11H15FN2S/c12-10-6-9(3-4-11(10)13)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7,13H2/t8-/m1/s1
InChIKeyBGHSAQNKKMYGFS-MRVPVSSYSA-N
XLogP2.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.25
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

2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
2-[(3,4-dimethoxyphenyl)sulfanylmethyl]piperidine
CID 117033099
3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820415
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820443
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
CID 107392103

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline (CID 102820426) is 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline is Nc1ccc(SC[C@H]2CCCN2)cc1F.
What is the InChIKey of 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The InChIKey is BGHSAQNKKMYGFS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15FN2S/c12-10-6-9(3-4-11(10)13)15-7-8-2-1-5-14-8/h3-4,6,8,14H,1-2,5,7,13H2/t8-/m1/s1.
What are the key properties of 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline has a molecular weight of 226.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 102820426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).