2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine

C8H7Cl4FN2 — CID 68551693

IUPAC2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine
SMILESNC(Nc1ccc(Cl)c(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl4FN2/c9-5-2-1-4(3-6(5)13)15-7(14)8(10,11)12/h1-3,7,15H,14H2
InChIKeyLLOLWMMQVFEGIR-UHFFFAOYSA-N
MW291.97 g/mol
LogP3.55
Rot. Bonds2

About 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine

2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine (PubChem CID 68551693) has the molecular formula C8H7Cl4FN2 and a molecular weight of 291.97 g/mol. Its IUPAC name is 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine.

Molecular Properties

Compound Name2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine
PubChem CID68551693
Molecular FormulaC8H7Cl4FN2
Molecular Weight291.97 g/mol
Exact Mass289.93
IUPAC Name2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine
SMILESNC(Nc1ccc(Cl)c(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl4FN2/c9-5-2-1-4(3-6(5)13)15-7(14)8(10,11)12/h1-3,7,15H,14H2
InChIKeyLLOLWMMQVFEGIR-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.97
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-fluorophenyl)hydrazine
CID 53413991
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
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CID 54955427
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
3-(4-chloro-3-fluoroanilino)butanenitrile
CID 61467128
2-N-(4-chloro-3-fluorophenyl)pyrazine-2,5-diamine
CID 80652778
4-chloro-N-(1-cyclohexylethyl)-3-fluoroaniline
CID 43786160
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine?
The IUPAC name of 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine (CID 68551693) is 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine.
What is the SMILES notation for 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine?
The canonical SMILES for 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine is NC(Nc1ccc(Cl)c(F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine?
The InChIKey is LLOLWMMQVFEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl4FN2/c9-5-2-1-4(3-6(5)13)15-7(14)8(10,11)12/h1-3,7,15H,14H2.
What are the key properties of 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine?
2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine has a molecular weight of 291.97 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-N'-(4-chloro-3-fluorophenyl)ethane-1,1-diamine is sourced from PubChem (CID 68551693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).