(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine

C11H15FN2O2 — CID 131466473

IUPAC(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)10(13)8-6-7(12)4-5-9(8)14(15)16/h4-6,10H,13H2,1-3H3/t10-/m1/s1
InChIKeyRLTOZQZICWITRD-SNVBAGLBSA-N
MW226.25 g/mol
LogP2.78
Rot. Bonds2

About (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine

(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine (PubChem CID 131466473) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
PubChem CID131466473
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)10(13)8-6-7(12)4-5-9(8)14(15)16/h4-6,10H,13H2,1-3H3/t10-/m1/s1
InChIKeyRLTOZQZICWITRD-SNVBAGLBSA-N
XLogP2.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.78
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'}

Analyze (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine 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

(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine (CID 131466473) is (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine?
The InChIKey is RLTOZQZICWITRD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-11(2,3)10(13)8-6-7(12)4-5-9(8)14(15)16/h4-6,10H,13H2,1-3H3/t10-/m1/s1.
What are the key properties of (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine?
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine has a molecular weight of 226.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 131466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).