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

C16H13ClF7NO — CID 147854342

IUPAC(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
SMILESO=C(Cl)N1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C16H13ClF7NO/c17-13(26)25-6-5-11-10-3-2-9(7-8(10)1-4-12(11)25)14(18,15(19,20)21)16(22,23)24/h2-3,7,11-12H,1,4-6H2/t11?,12-/m1/s1
InChIKeyNNBZFROZOOHBKQ-PIJUOVFKSA-N
MW403.73 g/mol
LogP5.44
Rot. Bonds1

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

(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride (PubChem CID 147854342) has the molecular formula C16H13ClF7NO and a molecular weight of 403.73 g/mol. Its IUPAC name is (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride.

Molecular Properties

Compound Name(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
PubChem CID147854342
Molecular FormulaC16H13ClF7NO
Molecular Weight403.73 g/mol
Exact Mass403.06
IUPAC Name(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
SMILESO=C(Cl)N1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C16H13ClF7NO/c17-13(26)25-6-5-11-10-3-2-9(7-8(10)1-4-12(11)25)14(18,15(19,20)21)16(22,23)24/h2-3,7,11-12H,1,4-6H2/t11?,12-/m1/s1
InChIKeyNNBZFROZOOHBKQ-PIJUOVFKSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
[(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-hydroxycyclooctyl)methanone
CID 145184296
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
[(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
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
(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
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-methyl-1-nitrosothiolan-3-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxamide
CID 166668808
[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
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
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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 155031865

Frequently Asked Questions

What is the IUPAC name of (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride?
The IUPAC name of (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) is (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride.
What is the SMILES notation for (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride?
The canonical SMILES for (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride is O=C(Cl)N1CCC2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21.
What is the InChIKey of (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride?
The InChIKey is NNBZFROZOOHBKQ-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H13ClF7NO/c17-13(26)25-6-5-11-10-3-2-9(7-8(10)1-4-12(11)25)14(18,15(19,20)21)16(22,23)24/h2-3,7,11-12H,1,4-6H2/t11?,12-/m1/s1.
What are the key properties of (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride?
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride has a molecular weight of 403.73 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride is sourced from PubChem (CID 147854342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).