4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol

C17H13F3N2O2 — CID 5056307

IUPAC4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3NC(C(F)(F)F)=C2)c1
InChIInChI=1S/C17H13F3N2O2/c1-24-10-6-7-15(23)11(8-10)14-9-16(17(18,19)20)22-13-5-3-2-4-12(13)21-14/h2-9,22-23H,1H3
InChIKeySBCKIHZFXFXMME-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.39
Rot. Bonds2

About 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol

4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 5056307) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol
PubChem CID5056307
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3NC(C(F)(F)F)=C2)c1
InChIInChI=1S/C17H13F3N2O2/c1-24-10-6-7-15(23)11(8-10)14-9-16(17(18,19)20)22-13-5-3-2-4-12(13)21-14/h2-9,22-23H,1H3
InChIKeySBCKIHZFXFXMME-UHFFFAOYSA-N
XLogP4.39
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(4-phenyl-3H-1,5-benzodiazepin-2-yl)phenol
CID 921265
3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 8853414
4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 744476
3-[2-(3-Methoxyphenyl)-2-oxoethylidene]-1,4-dihydroquinoxalin-2-one
CID 135538546
(3Z)-3-[2-(3-Methoxyphenyl)-2-oxoethylidene]-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 135522109
o-(4-(m-Methoxyphenyl)-3H-1,5-benzodiazepin-2-yl)phenol
CID 631168
2-[4-(4-fluorophenyl)-3H-1,5-benzodiazepin-2-yl]-4-methoxyphenol
CID 1391312
4-(3-Methoxyphenyl)-1,3-dihydro2h-1,5-benzodiazepin-2-one
CID 44554421
2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
CID 136653923
2-(2,5-dimethoxyphenyl)-4-(2-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 139060160
3-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 4318985
5-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol
CID 5056308

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol (CID 5056307) is 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol is COc1ccc(O)c(C2=Nc3ccccc3NC(C(F)(F)F)=C2)c1.
What is the InChIKey of 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is SBCKIHZFXFXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-24-10-6-7-15(23)11(8-10)14-9-16(17(18,19)20)22-13-5-3-2-4-12(13)21-14/h2-9,22-23H,1H3.
What are the key properties of 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol?
4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 334.30 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(trifluoromethyl)-1H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 5056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).