1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide

C24H22F6N2O3 — CID 159463673

IUPAC1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESN#CC1(c2ccccc2OC(F)(F)F)CCC1.NC(=O)C1(c2ccccc2OC(F)(F)F)CCC1
InChIInChI=1S/C12H12F3NO2.C12H10F3NO/c13-12(14,15)18-9-5-2-1-4-8(9)11(10(16)17)6-3-7-11;13-12(14,15)17-10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5H,3,6-7H2,(H2,16,17);1-2,4-5H,3,6-7H2
InChIKeyLUXFCFRBNBZOAK-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.02
Rot. Bonds5

About 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide

1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide (PubChem CID 159463673) has the molecular formula C24H22F6N2O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
PubChem CID159463673
Molecular FormulaC24H22F6N2O3
Molecular Weight500.44 g/mol
Exact Mass500.15
IUPAC Name1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
SMILESN#CC1(c2ccccc2OC(F)(F)F)CCC1.NC(=O)C1(c2ccccc2OC(F)(F)F)CCC1
InChIInChI=1S/C12H12F3NO2.C12H10F3NO/c13-12(14,15)18-9-5-2-1-4-8(9)11(10(16)17)6-3-7-11;13-12(14,15)17-10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5H,3,6-7H2,(H2,16,17);1-2,4-5H,3,6-7H2
InChIKeyLUXFCFRBNBZOAK-UHFFFAOYSA-N
XLogP6.02
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(trifluoromethoxy)phenyl]cyclobutan-1-amine;hydrochloride
CID 129033013
1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 55115980
1-[2-(trifluoromethoxy)phenyl]cycloheptan-1-ol
CID 62789057
1-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1-carbonitrile
CID 67346164
methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride
CID 167714366
3-(1-cyanocyclobutyl)-4-methoxybenzamide
CID 142796154
2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
CID 159976252
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
2-methyl-1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 65050039
3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 80706187
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295819
3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 80699709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide (CID 159463673) is 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide is N#CC1(c2ccccc2OC(F)(F)F)CCC1.NC(=O)C1(c2ccccc2OC(F)(F)F)CCC1.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
The InChIKey is LUXFCFRBNBZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2.C12H10F3NO/c13-12(14,15)18-9-5-2-1-4-8(9)11(10(16)17)6-3-7-11;13-12(14,15)17-10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5H,3,6-7H2,(H2,16,17);1-2,4-5H,3,6-7H2.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide?
1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide has a molecular weight of 500.44 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 159463673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).