1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol

C11H15FN2O3 — CID 103591758

IUPAC1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
SMILESCc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-7-4-9(13-6-11(2,3)15)10(14(16)17)5-8(7)12/h4-5,13,15H,6H2,1-3H3
InChIKeyBFJREONFKKPFIK-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol

1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol (PubChem CID 103591758) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
PubChem CID103591758
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
SMILESCc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-7-4-9(13-6-11(2,3)15)10(14(16)17)5-8(7)12/h4-5,13,15H,6H2,1-3H3
InChIKeyBFJREONFKKPFIK-UHFFFAOYSA-N
XLogP2.23
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.23
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

2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 103591117
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol (CID 103591758) is 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol is Cc1cc(NCC(C)(C)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is BFJREONFKKPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7-4-9(13-6-11(2,3)15)10(14(16)17)5-8(7)12/h4-5,13,15H,6H2,1-3H3.
What are the key properties of 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol?
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 242.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 103591758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).