[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate

C21H13F5O3 — CID 7567839

IUPAC[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@@H]1F
InChIInChI=1S/C21H13F5O3/c22-15-16(23)18(25)21(29-20(27)28,19(26)17(15)24)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,18H,9H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyYQCQZAIPKWXXJX-GHTZIAJQSA-N
MW408.32 g/mol
LogP6.28
Rot. Bonds3

About [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate

[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate (PubChem CID 7567839) has the molecular formula C21H13F5O3 and a molecular weight of 408.32 g/mol. Its IUPAC name is [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate
PubChem CID7567839
Molecular FormulaC21H13F5O3
Molecular Weight408.32 g/mol
Exact Mass408.08
IUPAC Name[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@@H]1F
InChIInChI=1S/C21H13F5O3/c22-15-16(23)18(25)21(29-20(27)28,19(26)17(15)24)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,18H,9H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyYQCQZAIPKWXXJX-GHTZIAJQSA-N
XLogP6.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
9H-fluoren-9-ylmethyl 1-aminocyclohexane-1-carboxylate
CID 71433298
9H-fluoren-9-ylmethyl N-amino-N-phenylcarbamate
CID 155637511
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762
9H-fluoren-9-ylmethanesulfinic acid
CID 118869846
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
CID 23573686
CID 23573686
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate?
The IUPAC name of [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate (CID 7567839) is [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate.
What is the SMILES notation for [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate?
The canonical SMILES for [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate is O=C(O)O[C@@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@@H]1F.
What is the InChIKey of [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate?
The InChIKey is YQCQZAIPKWXXJX-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H13F5O3/c22-15-16(23)18(25)21(29-20(27)28,19(26)17(15)24)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,18H,9H2,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate?
[(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate has a molecular weight of 408.32 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-1-(9H-fluoren-9-ylmethyl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl] hydrogen carbonate is sourced from PubChem (CID 7567839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).