5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline

C13H18ClFN2 — CID 113416882

IUPAC5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C13H18ClFN2/c1-2-3-9-4-5-17(8-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyNCVQHFSMYHNBPO-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.69
Rot. Bonds3

About 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline

5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline (PubChem CID 113416882) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
PubChem CID113416882
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(F)c(Cl)cc2N)C1
InChIInChI=1S/C13H18ClFN2/c1-2-3-9-4-5-17(8-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyNCVQHFSMYHNBPO-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.69
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 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline (CID 113416882) is 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline is CCCC1CCN(c2cc(F)c(Cl)cc2N)C1.
What is the InChIKey of 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The InChIKey is NCVQHFSMYHNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-3-9-4-5-17(8-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline has a molecular weight of 256.75 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 113416882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).