7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine

C16H13ClF6N2O — CID 21135797

IUPAC7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine
SMILESFC(F)(F)CCOC1(C(F)(F)F)c2cc(Cl)ccc2NC2N=CC=CC21
InChIInChI=1S/C16H13ClF6N2O/c17-9-3-4-12-11(8-9)15(16(21,22)23,26-7-5-14(18,19)20)10-2-1-6-24-13(10)25-12/h1-4,6,8,10,13,25H,5,7H2
InChIKeyVCPWGYKELFRWLE-UHFFFAOYSA-N
MW398.73 g/mol
LogP5.07
Rot. Bonds3

About 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine

7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine (PubChem CID 21135797) has the molecular formula C16H13ClF6N2O and a molecular weight of 398.73 g/mol. Its IUPAC name is 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine
PubChem CID21135797
Molecular FormulaC16H13ClF6N2O
Molecular Weight398.73 g/mol
Exact Mass398.06
IUPAC Name7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine
SMILESFC(F)(F)CCOC1(C(F)(F)F)c2cc(Cl)ccc2NC2N=CC=CC21
InChIInChI=1S/C16H13ClF6N2O/c17-9-3-4-12-11(8-9)15(16(21,22)23,26-7-5-14(18,19)20)10-2-1-6-24-13(10)25-12/h1-4,6,8,10,13,25H,5,7H2
InChIKeyVCPWGYKELFRWLE-UHFFFAOYSA-N
XLogP5.07
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.73
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine?
The IUPAC name of 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine (CID 21135797) is 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine.
What is the SMILES notation for 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine?
The canonical SMILES for 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine is FC(F)(F)CCOC1(C(F)(F)F)c2cc(Cl)ccc2NC2N=CC=CC21.
What is the InChIKey of 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine?
The InChIKey is VCPWGYKELFRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF6N2O/c17-9-3-4-12-11(8-9)15(16(21,22)23,26-7-5-14(18,19)20)10-2-1-6-24-13(10)25-12/h1-4,6,8,10,13,25H,5,7H2.
What are the key properties of 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine?
7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine has a molecular weight of 398.73 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(trifluoromethyl)-5-(3,3,3-trifluoropropoxy)-10,10a-dihydro-4aH-benzo[b][1,8]naphthyridine is sourced from PubChem (CID 21135797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).