3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline

C16H16ClFN2O — CID 142522061

IUPAC3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O/c17-13-9-11(19)5-6-16(13)21-12-7-8-20(10-12)15-4-2-1-3-14(15)18/h1-6,9,12H,7-8,10,19H2/t12-/m0/s1
InChIKeyJEUVUICOAUYNGD-LBPRGKRZSA-N
MW306.77 g/mol
LogP3.72
Rot. Bonds3

About 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline

3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 142522061) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
PubChem CID142522061
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O/c17-13-9-11(19)5-6-16(13)21-12-7-8-20(10-12)15-4-2-1-3-14(15)18/h1-6,9,12H,7-8,10,19H2/t12-/m0/s1
InChIKeyJEUVUICOAUYNGD-LBPRGKRZSA-N
XLogP3.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.72
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-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 137455260
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
3-fluoro-4-(1-phenylpiperidin-4-yl)oxyaniline
CID 137455233
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
4-(1-benzylpyrrolidin-3-yl)oxy-3-fluoroaniline
CID 62916163
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
CID 142522199
4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 46942138
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline (CID 142522061) is 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline is Nc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is JEUVUICOAUYNGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClFN2O/c17-13-9-11(19)5-6-16(13)21-12-7-8-20(10-12)15-4-2-1-3-14(15)18/h1-6,9,12H,7-8,10,19H2/t12-/m0/s1.
What are the key properties of 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline?
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline has a molecular weight of 306.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 142522061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).