3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol

C12H15BrFNO — CID 115977942

IUPAC3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO/c1-12(2)10(6-11(12)16)15-7-3-4-9(14)8(13)5-7/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyJCBNBKFKRFBKRC-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.16
Rot. Bonds2

About 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol

3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 115977942) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID115977942
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNO/c1-12(2)10(6-11(12)16)15-7-3-4-9(14)8(13)5-7/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyJCBNBKFKRFBKRC-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107276790
N-[2-fluoro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]phenyl]acetamide
CID 112633780
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
3-(3,4-diaminoanilino)-2,2-dimethylcyclobutan-1-ol
CID 106751240
3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633224
2,2-dimethyl-3-(3-methylanilino)cyclobutan-1-ol
CID 112633098
3-(2,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633155
3-(3-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628749
3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633569
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112633175
3-(3,5-dichloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633168

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol (CID 115977942) is 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is JCBNBKFKRFBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-12(2)10(6-11(12)16)15-7-3-4-9(14)8(13)5-7/h3-5,10-11,15-16H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol?
3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 288.16 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoroanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 115977942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).