3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline

C13H17Cl2FN2 — CID 107574009

IUPAC3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESFc1c(Cl)cc(NCCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H17Cl2FN2/c14-11-8-10(9-12(15)13(11)16)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7H2
InChIKeyCJOUGYSXLZJTCX-UHFFFAOYSA-N
MW291.20 g/mol
LogP4.03
Rot. Bonds5

About 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline

3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 107574009) has the molecular formula C13H17Cl2FN2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID107574009
Molecular FormulaC13H17Cl2FN2
Molecular Weight291.20 g/mol
Exact Mass290.08
IUPAC Name3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESFc1c(Cl)cc(NCCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H17Cl2FN2/c14-11-8-10(9-12(15)13(11)16)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7H2
InChIKeyCJOUGYSXLZJTCX-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107573794
4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408
2-chloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960814
2,6-dichloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65498984
4-bromo-2,6-dichloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 63487853
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 59590019
4-(2-chloroethyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65023588
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
5-bromo-3-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 103582512
N-(3-pyrrolidin-1-ylpropyl)thiophen-3-amine
CID 66352590

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline (CID 107574009) is 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline is Fc1c(Cl)cc(NCCCN2CCCC2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is CJOUGYSXLZJTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2/c14-11-8-10(9-12(15)13(11)16)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7H2.
What are the key properties of 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline?
3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 291.20 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 107574009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).