2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine

C14H9F4N3 — CID 58626019

IUPAC2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine
SMILESNC1=Nc2ccc(F)cc2Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H9F4N3/c15-8-2-4-11-12(6-8)20-10-3-1-7(14(16,17)18)5-9(10)13(19)21-11/h1-6,20H,(H2,19,21)
InChIKeyVFIZDRLNVLGDGJ-UHFFFAOYSA-N
MW295.24 g/mol
LogP3.94
Rot. Bonds

About 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine

2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine (PubChem CID 58626019) has the molecular formula C14H9F4N3 and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine
PubChem CID58626019
Molecular FormulaC14H9F4N3
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine
SMILESNC1=Nc2ccc(F)cc2Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H9F4N3/c15-8-2-4-11-12(6-8)20-10-3-1-7(14(16,17)18)5-9(10)13(19)21-11/h1-6,20H,(H2,19,21)
InChIKeyVFIZDRLNVLGDGJ-UHFFFAOYSA-N
XLogP3.94
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18690870
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CID 20780029
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CID 21093517
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CID 21093518
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CID 21835893
CID 21835893

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine?
The IUPAC name of 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine (CID 58626019) is 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine.
What is the SMILES notation for 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine?
The canonical SMILES for 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine is NC1=Nc2ccc(F)cc2Nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine?
The InChIKey is VFIZDRLNVLGDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3/c15-8-2-4-11-12(6-8)20-10-3-1-7(14(16,17)18)5-9(10)13(19)21-11/h1-6,20H,(H2,19,21).
What are the key properties of 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine?
2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine has a molecular weight of 295.24 g/mol, XLogP of 3.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine is sourced from PubChem (CID 58626019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).