3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol

C12H15BrF2N2O2 — CID 169030787

IUPAC3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2c(N)cc(Br)cc2OC(F)F)C1
InChIInChI=1S/C12H15BrF2N2O2/c1-12(18)4-7(5-12)17-10-8(16)2-6(13)3-9(10)19-11(14)15/h2-3,7,11,17-18H,4-5,16H2,1H3
InChIKeyPYOVJEVIMUEFIG-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol

3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol (PubChem CID 169030787) has the molecular formula C12H15BrF2N2O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol
PubChem CID169030787
Molecular FormulaC12H15BrF2N2O2
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Name3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2c(N)cc(Br)cc2OC(F)F)C1
InChIInChI=1S/C12H15BrF2N2O2/c1-12(18)4-7(5-12)17-10-8(16)2-6(13)3-9(10)19-11(14)15/h2-3,7,11,17-18H,4-5,16H2,1H3
InChIKeyPYOVJEVIMUEFIG-UHFFFAOYSA-N
XLogP2.96
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol (CID 169030787) is 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol is CC1(O)CC(Nc2c(N)cc(Br)cc2OC(F)F)C1.
What is the InChIKey of 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol?
The InChIKey is PYOVJEVIMUEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2/c1-12(18)4-7(5-12)17-10-8(16)2-6(13)3-9(10)19-11(14)15/h2-3,7,11,17-18H,4-5,16H2,1H3.
What are the key properties of 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol?
3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol has a molecular weight of 337.16 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 169030787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).