N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C19H13ClF3N5O — CID 50800870

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFC(F)(F)c1cc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)ccc1Cl
InChIInChI=1S/C19H13ClF3N5O/c20-13-7-6-10(9-12(13)19(21,22)23)24-17-11-3-1-4-14(11)25-18-26-16(27-28(17)18)15-5-2-8-29-15/h2,5-9,24H,1,3-4H2
InChIKeyRAEQPHSUAHPECH-UHFFFAOYSA-N
MW419.79 g/mol
LogP5.29
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800870) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800870
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESFC(F)(F)c1cc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)ccc1Cl
InChIInChI=1S/C19H13ClF3N5O/c20-13-7-6-10(9-12(13)19(21,22)23)24-17-11-3-1-4-14(11)25-18-26-16(27-28(17)18)15-5-2-8-29-15/h2,5-9,24H,1,3-4H2
InChIKeyRAEQPHSUAHPECH-UHFFFAOYSA-N
XLogP5.29
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800870) is N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is FC(F)(F)c1cc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCC3)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is RAEQPHSUAHPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c20-13-7-6-10(9-12(13)19(21,22)23)24-17-11-3-1-4-14(11)25-18-26-16(27-28(17)18)15-5-2-8-29-15/h2,5-9,24H,1,3-4H2.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 419.79 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).