methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride

C13H15ClF3NO3 — CID 167714366

IUPACmethyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(c2ccccc2OC(F)(F)F)CC(N)C1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/c1-19-11(18)12(6-8(17)7-12)9-4-2-3-5-10(9)20-13(14,15)16;/h2-5,8H,6-7,17H2,1H3;1H
InChIKeyYUWVHFOKEFYVFK-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride

methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride (PubChem CID 167714366) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride
PubChem CID167714366
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Namemethyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(c2ccccc2OC(F)(F)F)CC(N)C1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/c1-19-11(18)12(6-8(17)7-12)9-4-2-3-5-10(9)20-13(14,15)16;/h2-5,8H,6-7,17H2,1H3;1H
InChIKeyYUWVHFOKEFYVFK-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[2-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 103564461
methyl 3-amino-1-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 115040738
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
1-[2-(trifluoromethoxy)phenyl]cyclobutan-1-amine;hydrochloride
CID 129033013
1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 159463673
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
2,4,4-trimethyl-1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 106663685
1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 55115980
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
3-amino-1-(2-bromophenyl)cyclobutane-1-carboxylic acid
CID 115050323
1-[2-(trifluoromethoxy)phenyl]cycloheptan-1-ol
CID 62789057

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride (CID 167714366) is methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride is COC(=O)C1(c2ccccc2OC(F)(F)F)CC(N)C1.Cl.
What is the InChIKey of methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride?
The InChIKey is YUWVHFOKEFYVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3.ClH/c1-19-11(18)12(6-8(17)7-12)9-4-2-3-5-10(9)20-13(14,15)16;/h2-5,8H,6-7,17H2,1H3;1H.
What are the key properties of methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride?
methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride has a molecular weight of 325.71 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxylate;hydrochloride is sourced from PubChem (CID 167714366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).