4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine

C11H9ClF3N3S — CID 114188163

IUPAC4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
SMILESFC(F)(F)SCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C11H9ClF3N3S/c12-9-7-3-1-2-4-8(7)10(18-17-9)16-5-6-19-11(13,14)15/h1-4H,5-6H2,(H,16,18)
InChIKeyMYKGZQUFILIMOC-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.95
Rot. Bonds4

About 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine

4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine (PubChem CID 114188163) has the molecular formula C11H9ClF3N3S and a molecular weight of 307.73 g/mol. Its IUPAC name is 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
PubChem CID114188163
Molecular FormulaC11H9ClF3N3S
Molecular Weight307.73 g/mol
Exact Mass307.02
IUPAC Name4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
SMILESFC(F)(F)SCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C11H9ClF3N3S/c12-9-7-3-1-2-4-8(7)10(18-17-9)16-5-6-19-11(13,14)15/h1-4H,5-6H2,(H,16,18)
InChIKeyMYKGZQUFILIMOC-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-ethylphthalazin-1-amine
CID 62140798
4-chloro-N-(3-methylsulfanylbutyl)phthalazin-1-amine
CID 113494204
4-[(4-chlorophthalazin-1-yl)amino]butanamide
CID 62141912
4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
CID 62142339
4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
CID 114265063
N-but-2-ynyl-4-chlorophthalazin-1-amine
CID 106195800
4-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]phthalazin-1-amine
CID 63824711
4-chloro-N-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 60723090
6-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]pyridin-2-amine
CID 106432099
N-tert-butyl-2-[(4-chlorophthalazin-1-yl)amino]acetamide
CID 115356830
3,5-dichloro-2-N-methyl-6-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-2,6-diamine
CID 114188400
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine?
The IUPAC name of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine (CID 114188163) is 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine is FC(F)(F)SCCNc1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine?
The InChIKey is MYKGZQUFILIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3S/c12-9-7-3-1-2-4-8(7)10(18-17-9)16-5-6-19-11(13,14)15/h1-4H,5-6H2,(H,16,18).
What are the key properties of 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine?
4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine has a molecular weight of 307.73 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine is sourced from PubChem (CID 114188163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).