(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride

C9H8ClF5N2O2 — CID 171311370

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F5N2O2.ClH/c10-8(11,9(12,13)14)7(15)5-2-1-3-6(4-5)16(17)18;/h1-4,7H,15H2;1H/t7-;/m0./s1
InChIKeyCIULMMQCQLPFCP-FJXQXJEOSA-N
MW306.62 g/mol
LogP3.21
Rot. Bonds3

About (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride

(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride (PubChem CID 171311370) has the molecular formula C9H8ClF5N2O2 and a molecular weight of 306.62 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
PubChem CID171311370
Molecular FormulaC9H8ClF5N2O2
Molecular Weight306.62 g/mol
Exact Mass306.02
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F5N2O2.ClH/c10-8(11,9(12,13)14)7(15)5-2-1-3-6(4-5)16(17)18;/h1-4,7H,15H2;1H/t7-;/m0./s1
InChIKeyCIULMMQCQLPFCP-FJXQXJEOSA-N
XLogP3.21
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171245523
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(3-nitrophenyl)-thiophen-2-ylmethanamine
CID 22215325
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(R)-cyclobutyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198021
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride (CID 171311370) is (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride is Cl.N[C@@H](c1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride?
The InChIKey is CIULMMQCQLPFCP-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7F5N2O2.ClH/c10-8(11,9(12,13)14)7(15)5-2-1-3-6(4-5)16(17)18;/h1-4,7H,15H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride?
(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride has a molecular weight of 306.62 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171311370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).