N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide

C12H8F3N3O — CID 123352875

IUPACN-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1[nH]nc2c3cc-3cc12
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11(1-2-11)16-10(19)9-7-4-5-3-6(5)8(7)17-18-9/h3-4H,1-2H2,(H,16,19)(H,17,18)
InChIKeyJIRCKVBSFCKSFP-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.37
Rot. Bonds2

About N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide

N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide (PubChem CID 123352875) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
PubChem CID123352875
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC NameN-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1[nH]nc2c3cc-3cc12
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11(1-2-11)16-10(19)9-7-4-5-3-6(5)8(7)17-18-9/h3-4H,1-2H2,(H,16,19)(H,17,18)
InChIKeyJIRCKVBSFCKSFP-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The IUPAC name of N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide (CID 123352875) is N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide.
What is the SMILES notation for N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The canonical SMILES for N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide is O=C(NC1(C(F)(F)F)CC1)c1[nH]nc2c3cc-3cc12.
What is the InChIKey of N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The InChIKey is JIRCKVBSFCKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)11(1-2-11)16-10(19)9-7-4-5-3-6(5)8(7)17-18-9/h3-4H,1-2H2,(H,16,19)(H,17,18).
What are the key properties of N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide has a molecular weight of 267.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide is sourced from PubChem (CID 123352875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).