1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine

C19H22F7N — CID 134510912

IUPAC1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine
SMILESCC(N)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCCC21
InChIInChI=1S/C19H22F7N/c1-10(27)13-7-8-16-14-6-5-12(9-11(14)3-2-4-15(13)16)17(20,18(21,22)23)19(24,25)26/h5-6,9-10,13,15-16H,2-4,7-8,27H2,1H3/t10?,13-,15?,16?/m0/s1
InChIKeyJPEHXYZTPIHQKJ-ZWXJNFJVSA-N
MW397.38 g/mol
LogP5.77
Rot. Bonds2

About 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine

1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine (PubChem CID 134510912) has the molecular formula C19H22F7N and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine.

Molecular Properties

Compound Name1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine
PubChem CID134510912
Molecular FormulaC19H22F7N
Molecular Weight397.38 g/mol
Exact Mass397.16
IUPAC Name1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine
SMILESCC(N)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCCC21
InChIInChI=1S/C19H22F7N/c1-10(27)13-7-8-16-14-6-5-12(9-11(14)3-2-4-15(13)16)17(20,18(21,22)23)19(24,25)26/h5-6,9-10,13,15-16H,2-4,7-8,27H2,1H3/t10?,13-,15?,16?/m0/s1
InChIKeyJPEHXYZTPIHQKJ-ZWXJNFJVSA-N
XLogP5.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine with MolForge

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Related Compounds

7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 155031811
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonitrile
CID 166668852
(3R)-N-(1-bicyclo[1.1.1]pentanyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 155031868
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865
4-[[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 134510968
(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(thian-4-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 155031554
(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 170289723
(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 155031791
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclobutyl)methanone
CID 145184308
(3S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 134510918
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
CID 147854342

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine?
The IUPAC name of 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine (CID 134510912) is 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine.
What is the SMILES notation for 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine?
The canonical SMILES for 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine is CC(N)[C@@H]1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCCC21.
What is the InChIKey of 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine?
The InChIKey is JPEHXYZTPIHQKJ-ZWXJNFJVSA-N. The full InChI is InChI=1S/C19H22F7N/c1-10(27)13-7-8-16-14-6-5-12(9-11(14)3-2-4-15(13)16)17(20,18(21,22)23)19(24,25)26/h5-6,9-10,13,15-16H,2-4,7-8,27H2,1H3/t10?,13-,15?,16?/m0/s1.
What are the key properties of 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine?
1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine has a molecular weight of 397.38 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulen-3-yl]ethanamine is sourced from PubChem (CID 134510912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).