(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C10H9F5N2 — CID 118971750

IUPAC(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCCn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C10H9F5N2/c1-2-17-8-6(7(16-17)10(13,14)15)4-3-5(4)9(8,11)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyRXORTDZAKKXSNK-CRCLSJGQSA-N
MW252.19 g/mol
LogP3.13
Rot. Bonds1

About (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 118971750) has the molecular formula C10H9F5N2 and a molecular weight of 252.19 g/mol. Its IUPAC name is (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID118971750
Molecular FormulaC10H9F5N2
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCCn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C10H9F5N2/c1-2-17-8-6(7(16-17)10(13,14)15)4-3-5(4)9(8,11)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyRXORTDZAKKXSNK-CRCLSJGQSA-N
XLogP3.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
(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)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118971755
2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 146597772
N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90281431
(4R)-4-[3-(3-amino-1-ethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
CID 158741558
(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
5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;5,5-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-propan-2-yl-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazole
CID 159590517
9-(difluoromethyl)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;ethane
CID 144506049
2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 155337329
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 118971750) is (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CCn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is RXORTDZAKKXSNK-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H9F5N2/c1-2-17-8-6(7(16-17)10(13,14)15)4-3-5(4)9(8,11)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
(2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 252.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-ethyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 118971750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).