3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol

C10H12BrFN2O3 — CID 114230712

IUPAC3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
SMILESCN(CCCO)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O3/c1-13(3-2-4-15)9-6-8(12)7(11)5-10(9)14(16)17/h5-6,15H,2-4H2,1H3
InChIKeyFTSUOGRXWNQPTF-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.32
Rot. Bonds5

About 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol

3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol (PubChem CID 114230712) has the molecular formula C10H12BrFN2O3 and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
PubChem CID114230712
Molecular FormulaC10H12BrFN2O3
Molecular Weight307.12 g/mol
Exact Mass306.00
IUPAC Name3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
SMILESCN(CCCO)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O3/c1-13(3-2-4-15)9-6-8(12)7(11)5-10(9)14(16)17/h5-6,15H,2-4H2,1H3
InChIKeyFTSUOGRXWNQPTF-UHFFFAOYSA-N
XLogP2.32
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
CID 121365451
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
CID 139398692
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol (CID 114230712) is 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol is CN(CCCO)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is FTSUOGRXWNQPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O3/c1-13(3-2-4-15)9-6-8(12)7(11)5-10(9)14(16)17/h5-6,15H,2-4H2,1H3.
What are the key properties of 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol?
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 307.12 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 114230712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).