4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol

C14H18F3NO2 — CID 43434626

IUPAC4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCC(C(F)(F)F)CC2)cc1O
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)10-2-4-11(5-3-10)18-8-9-1-6-12(19)13(20)7-9/h1,6-7,10-11,18-20H,2-5,8H2
InChIKeyLEPLLFQZXZDRQK-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.31
Rot. Bonds3

About 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol

4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol (PubChem CID 43434626) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
PubChem CID43434626
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCC(C(F)(F)F)CC2)cc1O
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)10-2-4-11(5-3-10)18-8-9-1-6-12(19)13(20)7-9/h1,6-7,10-11,18-20H,2-5,8H2
InChIKeyLEPLLFQZXZDRQK-UHFFFAOYSA-N
XLogP3.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol (CID 43434626) is 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol is Oc1ccc(CNC2CCC(C(F)(F)F)CC2)cc1O.
What is the InChIKey of 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol?
The InChIKey is LEPLLFQZXZDRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c15-14(16,17)10-2-4-11(5-3-10)18-8-9-1-6-12(19)13(20)7-9/h1,6-7,10-11,18-20H,2-5,8H2.
What are the key properties of 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol?
4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol has a molecular weight of 289.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43434626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).