5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride

C20H27Cl2F2N3 — CID 21277222

IUPAC5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(CCCN2CCNNCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H25F2N3.2ClH/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-25-14-11-23-24-12-15-25;;/h3-10,20,23-24H,1-2,11-15H2;2*1H
InChIKeyMIHFRIITEDFABG-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.13
Rot. Bonds6

About 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride

5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride (PubChem CID 21277222) has the molecular formula C20H27Cl2F2N3 and a molecular weight of 418.36 g/mol. Its IUPAC name is 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride.

Molecular Properties

Compound Name5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
PubChem CID21277222
Molecular FormulaC20H27Cl2F2N3
Molecular Weight418.36 g/mol
Exact Mass417.16
IUPAC Name5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(CCCN2CCNNCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H25F2N3.2ClH/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-25-14-11-23-24-12-15-25;;/h3-10,20,23-24H,1-2,11-15H2;2*1H
InChIKeyMIHFRIITEDFABG-UHFFFAOYSA-N
XLogP4.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide
CID 14230271
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088
4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 22757224
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
CID 19828441
1-[4,4-bis(4-fluorophenyl)butyl]-3-methylimidazolidin-2-one
CID 24737860
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride?
The IUPAC name of 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride (CID 21277222) is 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride.
What is the SMILES notation for 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride?
The canonical SMILES for 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride is Cl.Cl.Fc1ccc(C(CCCN2CCNNCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride?
The InChIKey is MIHFRIITEDFABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3.2ClH/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-25-14-11-23-24-12-15-25;;/h3-10,20,23-24H,1-2,11-15H2;2*1H.
What are the key properties of 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride?
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride has a molecular weight of 418.36 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride is sourced from PubChem (CID 21277222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).