4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride

C10H14Cl3F2N3 — CID 67958019

IUPAC4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride
SMILESCl.Cl.Nc1cc(Cl)c(N2CCC(F)(F)C2)cc1N
InChIInChI=1S/C10H12ClF2N3.2ClH/c11-6-3-7(14)8(15)4-9(6)16-2-1-10(12,13)5-16;;/h3-4H,1-2,5,14-15H2;2*1H
InChIKeyVHHUPGVXDQKAIR-UHFFFAOYSA-N
MW320.60 g/mol
LogP3.19
Rot. Bonds1

About 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride

4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride (PubChem CID 67958019) has the molecular formula C10H14Cl3F2N3 and a molecular weight of 320.60 g/mol. Its IUPAC name is 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride
PubChem CID67958019
Molecular FormulaC10H14Cl3F2N3
Molecular Weight320.60 g/mol
Exact Mass319.02
IUPAC Name4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride
SMILESCl.Cl.Nc1cc(Cl)c(N2CCC(F)(F)C2)cc1N
InChIInChI=1S/C10H12ClF2N3.2ClH/c11-6-3-7(14)8(15)4-9(6)16-2-1-10(12,13)5-16;;/h3-4H,1-2,5,14-15H2;2*1H
InChIKeyVHHUPGVXDQKAIR-UHFFFAOYSA-N
XLogP3.19
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride?
The IUPAC name of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride (CID 67958019) is 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride.
What is the SMILES notation for 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride?
The canonical SMILES for 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride is Cl.Cl.Nc1cc(Cl)c(N2CCC(F)(F)C2)cc1N.
What is the InChIKey of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride?
The InChIKey is VHHUPGVXDQKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3.2ClH/c11-6-3-7(14)8(15)4-9(6)16-2-1-10(12,13)5-16;;/h3-4H,1-2,5,14-15H2;2*1H.
What are the key properties of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride?
4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride has a molecular weight of 320.60 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine;dihydrochloride is sourced from PubChem (CID 67958019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).