4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine

C10H12ClF3N2O — CID 55260297

IUPAC4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2O/c11-7-1-2-9(8(15)5-7)16-3-4-17-6-10(12,13)14/h1-2,5,16H,3-4,6,15H2
InChIKeyRWOZTOJEXJTNPP-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.91
Rot. Bonds5

About 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine

4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine (PubChem CID 55260297) has the molecular formula C10H12ClF3N2O and a molecular weight of 268.67 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine
PubChem CID55260297
Molecular FormulaC10H12ClF3N2O
Molecular Weight268.67 g/mol
Exact Mass268.06
IUPAC Name4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2O/c11-7-1-2-9(8(15)5-7)16-3-4-17-6-10(12,13)14/h1-2,5,16H,3-4,6,15H2
InChIKeyRWOZTOJEXJTNPP-UHFFFAOYSA-N
XLogP2.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine (CID 55260297) is 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine is Nc1cc(Cl)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine?
The InChIKey is RWOZTOJEXJTNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O/c11-7-1-2-9(8(15)5-7)16-3-4-17-6-10(12,13)14/h1-2,5,16H,3-4,6,15H2.
What are the key properties of 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine?
4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine has a molecular weight of 268.67 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 55260297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).