2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

C22H21F3N2O — CID 46036913

IUPAC2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)18-8-3-7-16(14-18)21-19-9-4-11-26(19)12-5-13-27(21)15-17-6-1-2-10-20(17)28/h1-4,6-11,14,21,28H,5,12-13,15H2
InChIKeyKEFOMMJEVYBVDI-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.21
Rot. Bonds3

About 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46036913) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46036913
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)18-8-3-7-16(14-18)21-19-9-4-11-26(19)12-5-13-27(21)15-17-6-1-2-10-20(17)28/h1-4,6-11,14,21,28H,5,12-13,15H2
InChIKeyKEFOMMJEVYBVDI-UHFFFAOYSA-N
XLogP5.21
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
CID 24748001
3-[[1-(4-Fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,2-diol
CID 46032474
Phenol, 2-(2-pyridinyl)-4-(trifluoromethyl)-
CID 136199776
2-[4-(Trifluoromethyl)pyridin-2-yl]phenol
CID 136331377
4-Chloro-2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46032858
2-{[1-(3-Hydroxyphenyl)-1H,2H,3H,4H,5H-pyrrolo[1,2-A][1,4]diazepin-2-YL]methyl}-4-methylphenol
CID 46032859
2-[(7-Phenyl-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepin-4-yl)methyl]phenol
CID 134805668
2-[(8-Phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
CID 134809315
2-(1-Methyl-1H-pyrrol-2-yl)phenol
CID 22090448
2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol
CID 3927291
Copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
CID 139170909
[2-[2-[[Ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol
CID 139248051

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46036913) is 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is KEFOMMJEVYBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c23-22(24,25)18-8-3-7-16(14-18)21-19-9-4-11-26(19)12-5-13-27(21)15-17-6-1-2-10-20(17)28/h1-4,6-11,14,21,28H,5,12-13,15H2.
What are the key properties of 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 386.42 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46036913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).