9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane

C11H14F4N2 — CID 144506049

IUPAC9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane
SMILESCC.Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C9H8F4N2.C2H6/c1-15-7-5(6(14-15)8(10)11)3-2-4(3)9(7,12)13;1-2/h3-4,8H,2H2,1H3;1-2H3
InChIKeyLSXINUOFHYIVRS-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.59
Rot. Bonds1

About 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane

9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane (PubChem CID 144506049) has the molecular formula C11H14F4N2 and a molecular weight of 250.24 g/mol. Its IUPAC name is 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane.

Molecular Properties

Compound Name9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane
PubChem CID144506049
Molecular FormulaC11H14F4N2
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane
SMILESCC.Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C9H8F4N2.C2H6/c1-15-7-5(6(14-15)8(10)11)3-2-4(3)9(7,12)13;1-2/h3-4,8H,2H2,1H3;1-2H3
InChIKeyLSXINUOFHYIVRS-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118971755
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 90281289
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 118971787
9-(difluoromethyl)-7-ethyl-5-fluoro-5-(fluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 142466262
(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane
CID 167645968
(5S)-3-(difluoromethyl)-5-ethenyl-6,6-difluoro-1-methyl-4,5-dihydrocyclopenta[d]pyrazole
CID 174090192
(2S)-7-tert-butyl-5,5-difluoro-9-iodo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 134186169
(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 118971750
9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide
CID 144506212
(2R,5R)-6,6-difluoro-8-methyl-3-methylidene-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-diene
CID 166972119
(3S)-3-[5-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
CID 140707382
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(methylamino)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
CID 160868923

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane?
The IUPAC name of 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane (CID 144506049) is 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane.
What is the SMILES notation for 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane?
The canonical SMILES for 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane is CC.Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane?
The InChIKey is LSXINUOFHYIVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2.C2H6/c1-15-7-5(6(14-15)8(10)11)3-2-4(3)9(7,12)13;1-2/h3-4,8H,2H2,1H3;1-2H3.
What are the key properties of 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane?
9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane has a molecular weight of 250.24 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane is sourced from PubChem (CID 144506049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).