(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride

C8H7Cl4F2N — CID 171251000

IUPAC(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)cc(Cl)c1Cl)C(F)F
InChIInChI=1S/C8H6Cl3F2N.ClH/c9-3-1-4(7(14)8(12)13)6(11)5(10)2-3;/h1-2,7-8H,14H2;1H/t7-;/m0./s1
InChIKeyNPZKUKIPWLLTCK-FJXQXJEOSA-N
MW296.96 g/mol
LogP4.33
Rot. Bonds2

About (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride

(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride (PubChem CID 171251000) has the molecular formula C8H7Cl4F2N and a molecular weight of 296.96 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
PubChem CID171251000
Molecular FormulaC8H7Cl4F2N
Molecular Weight296.96 g/mol
Exact Mass294.93
IUPAC Name(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)cc(Cl)c1Cl)C(F)F
InChIInChI=1S/C8H6Cl3F2N.ClH/c9-3-1-4(7(14)8(12)13)6(11)5(10)2-3;/h1-2,7-8H,14H2;1H/t7-;/m0./s1
InChIKeyNPZKUKIPWLLTCK-FJXQXJEOSA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine
CID 130975304
(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171233500
1-amino-1-(2,3,5-trichlorophenyl)propan-2-ol
CID 130060995
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
CID 171270878
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
CID 131404134
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol
CID 171265211
(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171247214
2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
CID 130817305
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-dichlorophenol;hydrochloride
CID 171257341
1-(1-bromoethyl)-2,3,5-trichlorobenzene
CID 174746168
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride (CID 171251000) is (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride is Cl.N[C@@H](c1cc(Cl)cc(Cl)c1Cl)C(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The InChIKey is NPZKUKIPWLLTCK-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H6Cl3F2N.ClH/c9-3-1-4(7(14)8(12)13)6(11)5(10)2-3;/h1-2,7-8H,14H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride has a molecular weight of 296.96 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 171251000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).