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

C10H12ClF2N3 — CID 67958020

IUPAC4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(N2CCC(F)(F)C2)cc1N
InChIInChI=1S/C10H12ClF2N3/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
InChIKeyUIBRHYVJIKTBMT-UHFFFAOYSA-N
MW247.68 g/mol
LogP2.35
Rot. Bonds1

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

4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine (PubChem CID 67958020) has the molecular formula C10H12ClF2N3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine
PubChem CID67958020
Molecular FormulaC10H12ClF2N3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(N2CCC(F)(F)C2)cc1N
InChIInChI=1S/C10H12ClF2N3/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
InChIKeyUIBRHYVJIKTBMT-UHFFFAOYSA-N
XLogP2.35
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 52.35
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?
The IUPAC name of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine (CID 67958020) is 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine is 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?
The InChIKey is UIBRHYVJIKTBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3/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.
What are the key properties of 4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine?
4-chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine has a molecular weight of 247.68 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 67958020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).