13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C19H16F3N5O2 — CID 135952919

IUPAC13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESNC1=NC(c2ccc(C(F)(F)F)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)11-4-2-10(3-5-11)16-25-17(23)26-18-24-12-8-14-15(9-13(12)27(16)18)29-7-1-6-28-14/h2-5,8-9,16H,1,6-7H2,(H3,23,24,25,26)
InChIKeyQQASYOOAIWGHJB-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.50
Rot. Bonds1

About 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 135952919) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID135952919
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESNC1=NC(c2ccc(C(F)(F)F)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)11-4-2-10(3-5-11)16-25-17(23)26-18-24-12-8-14-15(9-13(12)27(16)18)29-7-1-6-28-14/h2-5,8-9,16H,1,6-7H2,(H3,23,24,25,26)
InChIKeyQQASYOOAIWGHJB-UHFFFAOYSA-N
XLogP3.50
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 135952919) is 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is NC1=NC(c2ccc(C(F)(F)F)cc2)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is QQASYOOAIWGHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)11-4-2-10(3-5-11)16-25-17(23)26-18-24-12-8-14-15(9-13(12)27(16)18)29-7-1-6-28-14/h2-5,8-9,16H,1,6-7H2,(H3,23,24,25,26).
What are the key properties of 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 403.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 135952919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).