4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline

C15H15F4N3 — CID 2774817

IUPAC4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
SMILESFc1cccc2c(N3CCCNCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C15H15F4N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
InChIKeyBVXOFEATSZXALH-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.19
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline

4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline (PubChem CID 2774817) has the molecular formula C15H15F4N3 and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
PubChem CID2774817
Molecular FormulaC15H15F4N3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
SMILESFc1cccc2c(N3CCCNCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C15H15F4N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
InChIKeyBVXOFEATSZXALH-UHFFFAOYSA-N
XLogP3.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline (CID 2774817) is 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline is Fc1cccc2c(N3CCCNCC3)cc(C(F)(F)F)nc12.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline?
The InChIKey is BVXOFEATSZXALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2.
What are the key properties of 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline?
4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline has a molecular weight of 313.30 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 2774817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).