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

C14H19ClFN3 — CID 66077256

IUPAC5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
SMILESNc1cc(Cl)c(F)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19ClFN3/c15-11-7-13(17)14(8-12(11)16)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9,17H2
InChIKeyFPROWZCUHVUBQD-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.74
Rot. Bonds2

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

5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline (PubChem CID 66077256) has the molecular formula C14H19ClFN3 and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
PubChem CID66077256
Molecular FormulaC14H19ClFN3
Molecular Weight283.78 g/mol
Exact Mass283.13
IUPAC Name5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
SMILESNc1cc(Cl)c(F)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19ClFN3/c15-11-7-13(17)14(8-12(11)16)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9,17H2
InChIKeyFPROWZCUHVUBQD-UHFFFAOYSA-N
XLogP2.74
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.74
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

5-Chloro-2-(pyrrolidin-1-yl)aniline hydrochloride
CID 16196166
2-(4-Chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 3488427
o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-
CID 379214
(1S,4S)-(-)-2-(4-Chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane hydrobromide
CID 22831401
2-Pyrrolidinemethanamine, 1-(4-chlorophenyl)-, monohydrochloride, (+-)-
CID 3072381
2-Pyrrolidinemethanamine, 1-(3-chlorophenyl)-, monohydrochloride, (+-)-
CID 3072389
1-(4-Chlorophenyl)pyrrolidin-3-amine
CID 60862126
5-Chloro-2-(pyrrolidin-1-yl)aniline
CID 285320
2-(Azepan-1-yl)-5-chloroaniline
CID 2098039
1-(3-Chlorophenyl)pyrrolidin-3-amine
CID 22926341
2-(4-Chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 16213148
4-chloro-N1,N1-diethylbenzene-1,2-diamine hydrochloride
CID 16268810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline (CID 66077256) is 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline is Nc1cc(Cl)c(F)cc1N1CCC(N2CCCC2)C1.
What is the InChIKey of 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
The InChIKey is FPROWZCUHVUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3/c15-11-7-13(17)14(8-12(11)16)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9,17H2.
What are the key properties of 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline?
5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline has a molecular weight of 283.78 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 66077256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).