1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol

C12H11F6NO — CID 143804832

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol
SMILESC/N=C/CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO/c1-19-3-2-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,20H,2H2,1H3/b19-3+
InChIKeyFSSFYPWOGHLBEV-QBROUFQSSA-N
MW299.21 g/mol
LogP3.85
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol (PubChem CID 143804832) has the molecular formula C12H11F6NO and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol
PubChem CID143804832
Molecular FormulaC12H11F6NO
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol
SMILESC/N=C/CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO/c1-19-3-2-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,20H,2H2,1H3/b19-3+
InChIKeyFSSFYPWOGHLBEV-QBROUFQSSA-N
XLogP3.85
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol (CID 143804832) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol is C/N=C/CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol?
The InChIKey is FSSFYPWOGHLBEV-QBROUFQSSA-N. The full InChI is InChI=1S/C12H11F6NO/c1-19-3-2-10(20)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,20H,2H2,1H3/b19-3+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol?
1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol has a molecular weight of 299.21 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol is sourced from PubChem (CID 143804832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).