N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine

C24H20ClFN2 — CID 175843985

IUPACN,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine
SMILESFc1cc(Cl)ccc1-c1c[nH]cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H20ClFN2/c25-20-11-12-21(23(26)13-20)22-14-27-15-24(22)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-15,27H,16-17H2
InChIKeyWPTQCXCVIJFKCA-UHFFFAOYSA-N
MW390.89 g/mol
LogP6.68
Rot. Bonds6

About N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine

N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine (PubChem CID 175843985) has the molecular formula C24H20ClFN2 and a molecular weight of 390.89 g/mol. Its IUPAC name is N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine
PubChem CID175843985
Molecular FormulaC24H20ClFN2
Molecular Weight390.89 g/mol
Exact Mass390.13
IUPAC NameN,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine
SMILESFc1cc(Cl)ccc1-c1c[nH]cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H20ClFN2/c25-20-11-12-21(23(26)13-20)22-14-27-15-24(22)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-15,27H,16-17H2
InChIKeyWPTQCXCVIJFKCA-UHFFFAOYSA-N
XLogP6.68
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine?
The IUPAC name of N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine (CID 175843985) is N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine.
What is the SMILES notation for N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine?
The canonical SMILES for N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine is Fc1cc(Cl)ccc1-c1c[nH]cc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine?
The InChIKey is WPTQCXCVIJFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2/c25-20-11-12-21(23(26)13-20)22-14-27-15-24(22)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-15,27H,16-17H2.
What are the key properties of N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine?
N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine has a molecular weight of 390.89 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(4-chloro-2-fluorophenyl)-1H-pyrrol-3-amine is sourced from PubChem (CID 175843985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).