(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine

C10H12FN3O2 — CID 174519369

IUPAC(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine
SMILES[H]/N=C(\C[C@@H](C)N)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O2/c1-6(12)4-10(13)8-3-2-7(14(15)16)5-9(8)11/h2-3,5-6,13H,4,12H2,1H3/b13-10+/t6-/m1/s1
InChIKeyGGKWDKZSGYVZBA-HMJKDGNMSA-N
MW225.22 g/mol
LogP1.84
Rot. Bonds4

About (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine

(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine (PubChem CID 174519369) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine.

Molecular Properties

Compound Name(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine
PubChem CID174519369
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine
SMILES[H]/N=C(\C[C@@H](C)N)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O2/c1-6(12)4-10(13)8-3-2-7(14(15)16)5-9(8)11/h2-3,5-6,13H,4,12H2,1H3/b13-10+/t6-/m1/s1
InChIKeyGGKWDKZSGYVZBA-HMJKDGNMSA-N
XLogP1.84
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-fluoro-N'-methyl-4-nitrobenzenecarboximidamide
CID 142761632
2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
CID 174851123
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
3-(2-fluoro-4-nitrophenyl)-3-oxopropanoic acid
CID 67768369
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine?
The IUPAC name of (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine (CID 174519369) is (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine.
What is the SMILES notation for (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine?
The canonical SMILES for (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine is [H]/N=C(\C[C@@H](C)N)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine?
The InChIKey is GGKWDKZSGYVZBA-HMJKDGNMSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-6(12)4-10(13)8-3-2-7(14(15)16)5-9(8)11/h2-3,5-6,13H,4,12H2,1H3/b13-10+/t6-/m1/s1.
What are the key properties of (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine?
(2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine has a molecular weight of 225.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-fluoro-4-nitrophenyl)-4-iminobutan-2-amine is sourced from PubChem (CID 174519369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).