7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C20H17F7N2 — CID 166668887

IUPAC7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFC(F)(F)C(F)(c1ccc2c(c1)CCC1C2CCN1c1cccnc1)C(F)(F)F
InChIInChI=1S/C20H17F7N2/c21-18(19(22,23)24,20(25,26)27)13-4-5-15-12(10-13)3-6-17-16(15)7-9-29(17)14-2-1-8-28-11-14/h1-2,4-5,8,10-11,16-17H,3,6-7,9H2
InChIKeyUXACTBYFLOUNJO-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.68
Rot. Bonds2

About 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 166668887) has the molecular formula C20H17F7N2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID166668887
Molecular FormulaC20H17F7N2
Molecular Weight418.36 g/mol
Exact Mass418.13
IUPAC Name7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFC(F)(F)C(F)(c1ccc2c(c1)CCC1C2CCN1c1cccnc1)C(F)(F)F
InChIInChI=1S/C20H17F7N2/c21-18(19(22,23)24,20(25,26)27)13-4-5-15-12(10-13)3-6-17-16(15)7-9-29(17)14-2-1-8-28-11-14/h1-2,4-5,8,10-11,16-17H,3,6-7,9H2
InChIKeyUXACTBYFLOUNJO-UHFFFAOYSA-N
XLogP5.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole with MolForge

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Related Compounds

(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
(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
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 134510844
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
CID 145184073
[(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
cis-(3S,4R)-4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 138592540
N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
CID 134433978
2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
CID 166668823
[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
CID 166668778
[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
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127021826
1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 22646976

Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 166668887) is 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is FC(F)(F)C(F)(c1ccc2c(c1)CCC1C2CCN1c1cccnc1)C(F)(F)F.
What is the InChIKey of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is UXACTBYFLOUNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2/c21-18(19(22,23)24,20(25,26)27)13-4-5-15-12(10-13)3-6-17-16(15)7-9-29(17)14-2-1-8-28-11-14/h1-2,4-5,8,10-11,16-17H,3,6-7,9H2.
What are the key properties of 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 418.36 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-pyridin-3-yl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 166668887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).