1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol

C11H11BrF2N2O3 — CID 171735073

IUPAC1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)c(F)c1NCC1(O)CCC1
InChIInChI=1S/C11H11BrF2N2O3/c12-6-4-7(16(18)19)10(9(14)8(6)13)15-5-11(17)2-1-3-11/h4,15,17H,1-3,5H2
InChIKeyVUMBJHGKZPEVIS-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.96
Rot. Bonds4

About 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol

1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 171735073) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID171735073
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC Name1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)c(F)c1NCC1(O)CCC1
InChIInChI=1S/C11H11BrF2N2O3/c12-6-4-7(16(18)19)10(9(14)8(6)13)15-5-11(17)2-1-3-11/h4,15,17H,1-3,5H2
InChIKeyVUMBJHGKZPEVIS-UHFFFAOYSA-N
XLogP2.96
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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
1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol
CID 135339733
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
1-[(2-bromo-4,6-difluoroanilino)methyl]cyclopentan-1-ol
CID 65211096
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
1-[(4-bromo-2,6-difluoroanilino)methyl]cycloheptan-1-ol
CID 65469763
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol (CID 171735073) is 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol is O=[N+]([O-])c1cc(Br)c(F)c(F)c1NCC1(O)CCC1.
What is the InChIKey of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is VUMBJHGKZPEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c12-6-4-7(16(18)19)10(9(14)8(6)13)15-5-11(17)2-1-3-11/h4,15,17H,1-3,5H2.
What are the key properties of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?
1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 337.12 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 171735073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).