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

C9H10BrFN2O3 — CID 146219857

IUPAC2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
SMILESCC(CO)Nc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O3/c1-5(4-14)12-8-3-6(10)2-7(11)9(8)13(15)16/h2-3,5,12,14H,4H2,1H3
InChIKeyRATKFPGBINKVMO-UHFFFAOYSA-N
MW293.09 g/mol
LogP2.29
Rot. Bonds4

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

2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol (PubChem CID 146219857) has the molecular formula C9H10BrFN2O3 and a molecular weight of 293.09 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
PubChem CID146219857
Molecular FormulaC9H10BrFN2O3
Molecular Weight293.09 g/mol
Exact Mass291.99
IUPAC Name2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol
SMILESCC(CO)Nc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O3/c1-5(4-14)12-8-3-6(10)2-7(11)9(8)13(15)16/h2-3,5,12,14H,4H2,1H3
InChIKeyRATKFPGBINKVMO-UHFFFAOYSA-N
XLogP2.29
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 52.29
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-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
5-bromo-1-(bromomethyl)-3-fluoro-2-nitrobenzene
CID 130850398
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol?
The IUPAC name of 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol (CID 146219857) is 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol is CC(CO)Nc1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol?
The InChIKey is RATKFPGBINKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O3/c1-5(4-14)12-8-3-6(10)2-7(11)9(8)13(15)16/h2-3,5,12,14H,4H2,1H3.
What are the key properties of 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol?
2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol has a molecular weight of 293.09 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 146219857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).