3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine

C8H9ClF2N2 — CID 115405373

IUPAC3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCC(F)F
InChIInChI=1S/C8H9ClF2N2/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7,13H,4,12H2
InChIKeyFCZGONANTXIONB-UHFFFAOYSA-N
MW206.62 g/mol
LogP2.60
Rot. Bonds3

About 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine

3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine (PubChem CID 115405373) has the molecular formula C8H9ClF2N2 and a molecular weight of 206.62 g/mol. Its IUPAC name is 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
PubChem CID115405373
Molecular FormulaC8H9ClF2N2
Molecular Weight206.62 g/mol
Exact Mass206.04
IUPAC Name3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCC(F)F
InChIInChI=1S/C8H9ClF2N2/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7,13H,4,12H2
InChIKeyFCZGONANTXIONB-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine (CID 115405373) is 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine is Nc1cccc(Cl)c1NCC(F)F.
What is the InChIKey of 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine?
The InChIKey is FCZGONANTXIONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7,13H,4,12H2.
What are the key properties of 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine?
3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine has a molecular weight of 206.62 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 115405373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).