4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol

C17H13F3N2O2 — CID 744476

IUPAC4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(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/h2-8,23H,9H2,1H3
InChIKeyVJCBKRAQOVXTHI-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.56
Rot. Bonds2

About 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol

4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol (PubChem CID 744476) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol
PubChem CID744476
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(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/h2-8,23H,9H2,1H3
InChIKeyVJCBKRAQOVXTHI-UHFFFAOYSA-N
XLogP4.56
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol?
The IUPAC name of 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol (CID 744476) is 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol?
The canonical SMILES for 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol is COc1ccc(O)c(C2=Nc3ccccc3N=C(C(F)(F)F)C2)c1.
What is the InChIKey of 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol?
The InChIKey is VJCBKRAQOVXTHI-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/h2-8,23H,9H2,1H3.
What are the key properties of 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol?
4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol has a molecular weight of 334.30 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-yl]phenol is sourced from PubChem (CID 744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).