3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol

C13H15BrF3NO — CID 112633741

IUPAC3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-12(2)10(6-11(12)19)18-9-4-3-7(14)5-8(9)13(15,16)17/h3-5,10-11,18-19H,6H2,1-2H3
InChIKeyZNSLECLSTGHSOJ-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.04
Rot. Bonds2

About 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol

3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633741) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
PubChem CID112633741
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-12(2)10(6-11(12)19)18-9-4-3-7(14)5-8(9)13(15,16)17/h3-5,10-11,18-19H,6H2,1-2H3
InChIKeyZNSLECLSTGHSOJ-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)benzamide
CID 104956518
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79947776
trans-(1S,2S)-2-[4-bromo-2-(trifluoromethyl)anilino]cyclopentan-1-ol
CID 102733137
2-[4-bromo-2-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 60885883
N-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,5-trimethylpiperidin-4-amine
CID 60792541
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114630005
4-bromo-N-(1-methylcyclopentyl)-2-(trifluoromethyl)aniline
CID 65485761
3-(2-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628604
3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628645
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107534098
4-[4-bromo-2-(trifluoromethyl)anilino]cyclopent-2-ene-1-carboxylic acid
CID 79215953
4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
CID 65484003

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol (CID 112633741) is 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is ZNSLECLSTGHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-12(2)10(6-11(12)19)18-9-4-3-7(14)5-8(9)13(15,16)17/h3-5,10-11,18-19H,6H2,1-2H3.
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol?
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 338.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).