N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C19H16F2N4O — CID 118262451

IUPACN-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3ccc(F)c(OCCF)c3)nc21
InChIInChI=1S/C19H16F2N4O/c1-25-16-6-8-22-11-14(16)13-3-5-18(24-19(13)25)23-12-2-4-15(21)17(10-12)26-9-7-20/h2-6,8,10-11H,7,9H2,1H3,(H,23,24)
InChIKeyNLUDSWRPDAQFFM-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.35
Rot. Bonds5

About N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 118262451) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID118262451
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC NameN-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3ccc(F)c(OCCF)c3)nc21
InChIInChI=1S/C19H16F2N4O/c1-25-16-6-8-22-11-14(16)13-3-5-18(24-19(13)25)23-12-2-4-15(21)17(10-12)26-9-7-20/h2-6,8,10-11H,7,9H2,1H3,(H,23,24)
InChIKeyNLUDSWRPDAQFFM-UHFFFAOYSA-N
XLogP4.35
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 118262451) is N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccncc2c2ccc(Nc3ccc(F)c(OCCF)c3)nc21.
What is the InChIKey of N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is NLUDSWRPDAQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O/c1-25-16-6-8-22-11-14(16)13-3-5-18(24-19(13)25)23-12-2-4-15(21)17(10-12)26-9-7-20/h2-6,8,10-11H,7,9H2,1H3,(H,23,24).
What are the key properties of N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 354.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(2-fluoroethoxy)phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 118262451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).