2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol

C12H14BrFN2O3 — CID 114757084

IUPAC2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1(CCO)CC1
InChIInChI=1S/C12H14BrFN2O3/c13-8-5-10(11(16(18)19)6-9(8)14)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2
InChIKeyWMVGAVWVHDJJNL-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.07
Rot. Bonds6

About 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol

2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol (PubChem CID 114757084) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
PubChem CID114757084
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1(CCO)CC1
InChIInChI=1S/C12H14BrFN2O3/c13-8-5-10(11(16(18)19)6-9(8)14)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2
InChIKeyWMVGAVWVHDJJNL-UHFFFAOYSA-N
XLogP3.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.07
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

1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114749635
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
7-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133496548
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol (CID 114757084) is 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol is O=[N+]([O-])c1cc(F)c(Br)cc1NCC1(CCO)CC1.
What is the InChIKey of 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The InChIKey is WMVGAVWVHDJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c13-8-5-10(11(16(18)19)6-9(8)14)15-7-12(1-2-12)3-4-17/h5-6,15,17H,1-4,7H2.
What are the key properties of 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol has a molecular weight of 333.16 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114757084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).