[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol

C13H16BrFN2O3 — CID 116737220

IUPAC[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1CCCC1CO
InChIInChI=1S/C13H16BrFN2O3/c14-10-4-12(13(17(19)20)5-11(10)15)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyVNCRURBOAIHWBO-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.32
Rot. Bonds5

About [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol

[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol (PubChem CID 116737220) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
PubChem CID116737220
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1CCCC1CO
InChIInChI=1S/C13H16BrFN2O3/c14-10-4-12(13(17(19)20)5-11(10)15)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyVNCRURBOAIHWBO-UHFFFAOYSA-N
XLogP3.32
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.32
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-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The IUPAC name of [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol (CID 116737220) is [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol.
What is the SMILES notation for [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The canonical SMILES for [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol is O=[N+]([O-])c1cc(F)c(Br)cc1NCC1CCCC1CO.
What is the InChIKey of [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The InChIKey is VNCRURBOAIHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c14-10-4-12(13(17(19)20)5-11(10)15)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2.
What are the key properties of [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol has a molecular weight of 347.18 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol is sourced from PubChem (CID 116737220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).