2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol

C12H13ClF3NO — CID 117448625

IUPAC2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol
SMILESNCC1(c2cc(Cl)cc(C(F)(F)F)c2O)CCC1
InChIInChI=1S/C12H13ClF3NO/c13-7-4-8(11(6-17)2-1-3-11)10(18)9(5-7)12(14,15)16/h4-5,18H,1-3,6,17H2
InChIKeyJGEDADJVIFXJSX-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.44
Rot. Bonds2

About 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol

2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol (PubChem CID 117448625) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol
PubChem CID117448625
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol
SMILESNCC1(c2cc(Cl)cc(C(F)(F)F)c2O)CCC1
InChIInChI=1S/C12H13ClF3NO/c13-7-4-8(11(6-17)2-1-3-11)10(18)9(5-7)12(14,15)16/h4-5,18H,1-3,6,17H2
InChIKeyJGEDADJVIFXJSX-UHFFFAOYSA-N
XLogP3.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-6-tert-butyl-4-chlorophenol
CID 117423583
2-[1-(aminomethyl)cyclobutyl]-6-(trifluoromethyl)benzene-1,4-diol
CID 117406723
2-[1-(aminomethyl)cyclopentyl]-6-tert-butyl-4-chlorophenol
CID 117452788
2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol
CID 117369613
4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
CID 117406720
2-[1-(aminomethyl)cyclopentyl]-4-chlorophenol
CID 131368937
2-(2-amino-1-hydroxyethyl)-4-chloro-6-(trifluoromethyl)phenol
CID 84708628
2-[1-(aminomethyl)cyclopentyl]-6-chloro-4-fluorophenol
CID 84802258
2-(1-aminopropan-2-yl)-4-chloro-6-(trifluoromethyl)phenol
CID 117386945
6-[1-(aminomethyl)cyclohexyl]-2-methoxy-3-(trifluoromethyl)phenol
CID 117488343
2-[1-(aminomethyl)cyclopentyl]-5-chlorophenol
CID 131279076
[1-(2,5-dichloro-3-methoxyphenyl)cyclobutyl]methanamine
CID 117404130

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol (CID 117448625) is 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol is NCC1(c2cc(Cl)cc(C(F)(F)F)c2O)CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol?
The InChIKey is JGEDADJVIFXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c13-7-4-8(11(6-17)2-1-3-11)10(18)9(5-7)12(14,15)16/h4-5,18H,1-3,6,17H2.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol?
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol has a molecular weight of 279.69 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol is sourced from PubChem (CID 117448625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).