(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C11H12ClF5N2O4 — CID 171311935

IUPAC(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C11H11F5N2O4.ClH/c1-21-7-3-5(6(18(19)20)4-8(7)22-2)9(17)10(12,13)11(14,15)16;/h3-4,9H,17H2,1-2H3;1H/t9-;/m0./s1
InChIKeyAWLPMJHBIMUKMT-FVGYRXGTSA-N
MW366.67 g/mol
LogP3.23
Rot. Bonds5

About (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311935) has the molecular formula C11H12ClF5N2O4 and a molecular weight of 366.67 g/mol. Its IUPAC name is (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311935
Molecular FormulaC11H12ClF5N2O4
Molecular Weight366.67 g/mol
Exact Mass366.04
IUPAC Name(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C11H11F5N2O4.ClH/c1-21-7-3-5(6(18(19)20)4-8(7)22-2)9(17)10(12,13)11(14,15)16;/h3-4,9H,17H2,1-2H3;1H/t9-;/m0./s1
InChIKeyAWLPMJHBIMUKMT-FVGYRXGTSA-N
XLogP3.23
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;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

3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 62867617
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 171312665
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311975
(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311935) is (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is COc1cc([C@H](N)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is AWLPMJHBIMUKMT-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F5N2O4.ClH/c1-21-7-3-5(6(18(19)20)4-8(7)22-2)9(17)10(12,13)11(14,15)16;/h3-4,9H,17H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 366.67 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).