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

C13H16ClFN2O3 — CID 66076640

IUPAC[2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCC1CO
InChIInChI=1S/C13H16ClFN2O3/c14-10-4-13(17(19)20)12(5-11(10)15)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyAZVZZYOXVIAELV-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.21
Rot. Bonds5

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

[2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol (PubChem CID 66076640) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
PubChem CID66076640
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name[2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCC1CO
InChIInChI=1S/C13H16ClFN2O3/c14-10-4-13(17(19)20)12(5-11(10)15)16-6-8-2-1-3-9(8)7-18/h4-5,8-9,16,18H,1-3,6-7H2
InChIKeyAZVZZYOXVIAELV-UHFFFAOYSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The IUPAC name of [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol (CID 66076640) is [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol.
What is the SMILES notation for [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The canonical SMILES for [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol is O=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCC1CO.
What is the InChIKey of [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
The InChIKey is AZVZZYOXVIAELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-10-4-13(17(19)20)12(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-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol?
[2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol has a molecular weight of 302.73 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol is sourced from PubChem (CID 66076640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).