[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone

C19H22ClF3N2O — CID 3817243

IUPAC[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
SMILESCc1nn(C(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3
InChIKeyRUDHCMFSSWANRF-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.08
Rot. Bonds2

About [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone

[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone (PubChem CID 3817243) has the molecular formula C19H22ClF3N2O and a molecular weight of 386.85 g/mol. Its IUPAC name is [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
PubChem CID3817243
Molecular FormulaC19H22ClF3N2O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Name[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
SMILESCc1nn(C(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3
InChIKeyRUDHCMFSSWANRF-UHFFFAOYSA-N
XLogP5.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The IUPAC name of [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone (CID 3817243) is [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone.
What is the SMILES notation for [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The canonical SMILES for [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone is Cc1nn(C(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c2c1C1C(C2)C1(C)C.
What is the InChIKey of [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The InChIKey is RUDHCMFSSWANRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O/c1-8-13-11(6-9-14(13)17(9,2)3)25(24-8)16(26)15-10(18(15,4)5)7-12(20)19(21,22)23/h7,9-10,14-15H,6H2,1-5H3.
What are the key properties of [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone has a molecular weight of 386.85 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone is sourced from PubChem (CID 3817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).