3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol

C14H15F3N2O2 — CID 91267435

IUPAC3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESCCc1c(CN)c(O)n(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C14H15F3N2O2/c1-2-10-11(7-18)13(21)19(12(10)20)9-5-3-8(4-6-9)14(15,16)17/h3-6,20-21H,2,7,18H2,1H3
InChIKeyWTACRVSDBXTWGF-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.93
Rot. Bonds3

About 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol

3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol (PubChem CID 91267435) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
PubChem CID91267435
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESCCc1c(CN)c(O)n(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C14H15F3N2O2/c1-2-10-11(7-18)13(21)19(12(10)20)9-5-3-8(4-6-9)14(15,16)17/h3-6,20-21H,2,7,18H2,1H3
InChIKeyWTACRVSDBXTWGF-UHFFFAOYSA-N
XLogP2.93
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The IUPAC name of 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol (CID 91267435) is 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol is CCc1c(CN)c(O)n(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The InChIKey is WTACRVSDBXTWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-10-11(7-18)13(21)19(12(10)20)9-5-3-8(4-6-9)14(15,16)17/h3-6,20-21H,2,7,18H2,1H3.
What are the key properties of 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol has a molecular weight of 300.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 91267435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).