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

C8H8ClF3N2 — CID 28903778

IUPAC3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCC(F)(F)F
InChIInChI=1S/C8H8ClF3N2/c9-5-2-1-3-6(13)7(5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyUFHZMTPMMLHVBQ-UHFFFAOYSA-N
MW224.61 g/mol
LogP2.90
Rot. Bonds2

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

3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 28903778) has the molecular formula C8H8ClF3N2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID28903778
Molecular FormulaC8H8ClF3N2
Molecular Weight224.61 g/mol
Exact Mass224.03
IUPAC Name3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1cccc(Cl)c1NCC(F)(F)F
InChIInChI=1S/C8H8ClF3N2/c9-5-2-1-3-6(13)7(5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyUFHZMTPMMLHVBQ-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 52.90
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-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 28903778) is 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is Nc1cccc(Cl)c1NCC(F)(F)F.
What is the InChIKey of 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is UFHZMTPMMLHVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2/c9-5-2-1-3-6(13)7(5)14-4-8(10,11)12/h1-3,14H,4,13H2.
What are the key properties of 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 224.61 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 28903778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).