2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine

C10H12ClFN2O2 — CID 82215444

IUPAC2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Cl)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClFN2O2/c1-13(2)6-8(11)7-3-4-9(12)10(5-7)14(15)16/h3-5,8H,6H2,1-2H3
InChIKeyPJTAZUJBKJXYBU-UHFFFAOYSA-N
MW246.67 g/mol
LogP2.58
Rot. Bonds4

About 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine

2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine (PubChem CID 82215444) has the molecular formula C10H12ClFN2O2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
PubChem CID82215444
Molecular FormulaC10H12ClFN2O2
Molecular Weight246.67 g/mol
Exact Mass246.06
IUPAC Name2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
SMILESCN(C)CC(Cl)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClFN2O2/c1-13(2)6-8(11)7-3-4-9(12)10(5-7)14(15)16/h3-5,8H,6H2,1-2H3
InChIKeyPJTAZUJBKJXYBU-UHFFFAOYSA-N
XLogP2.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-(4-fluoro-3-nitrophenyl)butan-1-ol
CID 82366987
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82216795
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
2-(4-fluoro-3-nitrophenyl)butanenitrile
CID 130303070
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
CID 82215741
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine (CID 82215444) is 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine is CN(C)CC(Cl)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine?
The InChIKey is PJTAZUJBKJXYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2/c1-13(2)6-8(11)7-3-4-9(12)10(5-7)14(15)16/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine?
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine has a molecular weight of 246.67 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 82215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).