3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride

C13H21Cl2FN2 — CID 71758232

IUPAC3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride
SMILESCC(C)C1CCCN1c1ccc(N)cc1F.Cl.Cl
InChIInChI=1S/C13H19FN2.2ClH/c1-9(2)12-4-3-7-16(12)13-6-5-10(15)8-11(13)14;;/h5-6,8-9,12H,3-4,7,15H2,1-2H3;2*1H
InChIKeyRFLYECKYPJWREW-UHFFFAOYSA-N
MW295.23 g/mol
LogP3.88
Rot. Bonds2

About 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride

3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride (PubChem CID 71758232) has the molecular formula C13H21Cl2FN2 and a molecular weight of 295.23 g/mol. Its IUPAC name is 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride
PubChem CID71758232
Molecular FormulaC13H21Cl2FN2
Molecular Weight295.23 g/mol
Exact Mass294.11
IUPAC Name3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride
SMILESCC(C)C1CCCN1c1ccc(N)cc1F.Cl.Cl
InChIInChI=1S/C13H19FN2.2ClH/c1-9(2)12-4-3-7-16(12)13-6-5-10(15)8-11(13)14;;/h5-6,8-9,12H,3-4,7,15H2,1-2H3;2*1H
InChIKeyRFLYECKYPJWREW-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride?
The IUPAC name of 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride (CID 71758232) is 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride?
The canonical SMILES for 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride is CC(C)C1CCCN1c1ccc(N)cc1F.Cl.Cl.
What is the InChIKey of 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride?
The InChIKey is RFLYECKYPJWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2.2ClH/c1-9(2)12-4-3-7-16(12)13-6-5-10(15)8-11(13)14;;/h5-6,8-9,12H,3-4,7,15H2,1-2H3;2*1H.
What are the key properties of 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride?
3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride has a molecular weight of 295.23 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)aniline;dihydrochloride is sourced from PubChem (CID 71758232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).