3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol

C11H15FN2O3 — CID 81411575

IUPAC3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-11(2,7-15)6-13-10-8(12)4-3-5-9(10)14(16)17/h3-5,13,15H,6-7H2,1-2H3
InChIKeyWVRJQUIQYGUTRP-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.16
Rot. Bonds5

About 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol

3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol (PubChem CID 81411575) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
PubChem CID81411575
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-11(2,7-15)6-13-10-8(12)4-3-5-9(10)14(16)17/h3-5,13,15H,6-7H2,1-2H3
InChIKeyWVRJQUIQYGUTRP-UHFFFAOYSA-N
XLogP2.16
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
CID 112740614
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol (CID 81411575) is 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is WVRJQUIQYGUTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-11(2,7-15)6-13-10-8(12)4-3-5-9(10)14(16)17/h3-5,13,15H,6-7H2,1-2H3.
What are the key properties of 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol?
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 242.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81411575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).