2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol

C13H16BrFN2O3 — CID 116739642

IUPAC2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N(CCO)C1CCCC1
InChIInChI=1S/C13H16BrFN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-6-18)9-3-1-2-4-9/h7-9,18H,1-6H2
InChIKeyBBZTTZYYQOVQNQ-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.24
Rot. Bonds5

About 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol

2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol (PubChem CID 116739642) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
PubChem CID116739642
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N(CCO)C1CCCC1
InChIInChI=1S/C13H16BrFN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-6-18)9-3-1-2-4-9/h7-9,18H,1-6H2
InChIKeyBBZTTZYYQOVQNQ-UHFFFAOYSA-N
XLogP3.24
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.24
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

2-(4-chloro-N-cyclopentyl-5-fluoro-2-nitroanilino)ethanol
CID 66079579
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
CID 102868477
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
2-(2-amino-N-cyclobutyl-3,5-difluoroanilino)ethanol
CID 102859499
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol?
The IUPAC name of 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol (CID 116739642) is 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol?
The canonical SMILES for 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol is O=[N+]([O-])c1cc(F)c(Br)cc1N(CCO)C1CCCC1.
What is the InChIKey of 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol?
The InChIKey is BBZTTZYYQOVQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-6-18)9-3-1-2-4-9/h7-9,18H,1-6H2.
What are the key properties of 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol?
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol has a molecular weight of 347.18 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol is sourced from PubChem (CID 116739642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).