3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol

C11H14BrFN2O — CID 168998140

IUPAC3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2c(N)cc(Br)cc2F)C1
InChIInChI=1S/C11H14BrFN2O/c1-11(16)4-7(5-11)15-10-8(13)2-6(12)3-9(10)14/h2-3,7,15-16H,4-5,14H2,1H3
InChIKeyKTALJZKVLGKULQ-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.50
Rot. Bonds2

About 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol

3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol (PubChem CID 168998140) has the molecular formula C11H14BrFN2O and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol
PubChem CID168998140
Molecular FormulaC11H14BrFN2O
Molecular Weight289.15 g/mol
Exact Mass288.03
IUPAC Name3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2c(N)cc(Br)cc2F)C1
InChIInChI=1S/C11H14BrFN2O/c1-11(16)4-7(5-11)15-10-8(13)2-6(12)3-9(10)14/h2-3,7,15-16H,4-5,14H2,1H3
InChIKeyKTALJZKVLGKULQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol?
The IUPAC name of 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol (CID 168998140) is 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol is CC1(O)CC(Nc2c(N)cc(Br)cc2F)C1.
What is the InChIKey of 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol?
The InChIKey is KTALJZKVLGKULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O/c1-11(16)4-7(5-11)15-10-8(13)2-6(12)3-9(10)14/h2-3,7,15-16H,4-5,14H2,1H3.
What are the key properties of 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol?
3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol has a molecular weight of 289.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromo-6-fluoroanilino)-1-methylcyclobutan-1-ol is sourced from PubChem (CID 168998140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).