2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol

C10H13FN2O4 — CID 112740614

IUPAC2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-10(5-14,6-15)12-9-7(11)3-2-4-8(9)13(16)17/h2-4,12,14-15H,5-6H2,1H3
InChIKeyPMFLDRWHTDFAEG-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.89
Rot. Bonds5

About 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol

2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol (PubChem CID 112740614) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
PubChem CID112740614
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-10(5-14,6-15)12-9-7(11)3-2-4-8(9)13(16)17/h2-4,12,14-15H,5-6H2,1H3
InChIKeyPMFLDRWHTDFAEG-UHFFFAOYSA-N
XLogP0.89
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2,2-dimethylpropan-1-ol
CID 81411575
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
1-(2,6-difluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea
CID 70985257
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol (CID 112740614) is 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol is CC(CO)(CO)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol?
The InChIKey is PMFLDRWHTDFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-10(5-14,6-15)12-9-7(11)3-2-4-8(9)13(16)17/h2-4,12,14-15H,5-6H2,1H3.
What are the key properties of 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol?
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol has a molecular weight of 244.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 112740614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).