2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C14H17Cl2FN2 — CID 120844234

IUPAC2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESNC1CCC2CN(Cc3ccc(F)c(Cl)c3Cl)CC12
InChIInChI=1S/C14H17Cl2FN2/c15-13-9(1-3-11(17)14(13)16)6-19-5-8-2-4-12(18)10(8)7-19/h1,3,8,10,12H,2,4-7,18H2
InChIKeyNTHISFWLPUBUFY-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.30
Rot. Bonds2

About 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 120844234) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID120844234
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESNC1CCC2CN(Cc3ccc(F)c(Cl)c3Cl)CC12
InChIInChI=1S/C14H17Cl2FN2/c15-13-9(1-3-11(17)14(13)16)6-19-5-8-2-4-12(18)10(8)7-19/h1,3,8,10,12H,2,4-7,18H2
InChIKeyNTHISFWLPUBUFY-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 120844234) is 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is NC1CCC2CN(Cc3ccc(F)c(Cl)c3Cl)CC12.
What is the InChIKey of 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is NTHISFWLPUBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c15-13-9(1-3-11(17)14(13)16)6-19-5-8-2-4-12(18)10(8)7-19/h1,3,8,10,12H,2,4-7,18H2.
What are the key properties of 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 303.21 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 120844234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).