4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol

C12H14F3NO2 — CID 117406720

IUPAC4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNCC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-5-10(18)9(17)4-7(8)11(6-16)2-1-3-11/h4-5,17-18H,1-3,6,16H2
InChIKeyMYTQWOOBDNRKAP-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.50
Rot. Bonds2

About 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol

4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117406720) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID117406720
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNCC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-5-10(18)9(17)4-7(8)11(6-16)2-1-3-11/h4-5,17-18H,1-3,6,16H2
InChIKeyMYTQWOOBDNRKAP-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-6-(trifluoromethyl)benzene-1,4-diol
CID 117406723
4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117369621
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-(trifluoromethyl)phenol
CID 117448625
4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117406727
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
2-[1-(aminomethyl)cyclopentyl]-4,5-difluorophenol
CID 84791404
2-[1-(aminomethyl)cyclopropyl]-6-(trifluoromethyl)benzene-1,4-diol
CID 117369613
2-[1-(aminomethyl)cyclopentyl]-4-fluorophenol
CID 82612123
4-[1-(aminomethyl)cyclopropyl]-2-(trifluoromethyl)phenol
CID 117333712
[1-[2-fluoro-6-(trifluoromethyl)phenyl]cyclobutyl]methanamine
CID 117369668
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419
2-[1-(aminomethyl)cyclopentyl]-5-methylbenzene-1,4-diol
CID 117316086

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol (CID 117406720) is 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol is NCC1(c2cc(O)c(O)cc2C(F)(F)F)CCC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is MYTQWOOBDNRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)8-5-10(18)9(17)4-7(8)11(6-16)2-1-3-11/h4-5,17-18H,1-3,6,16H2.
What are the key properties of 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol?
4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 261.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117406720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).