7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one

C10H16FNO — CID 140510061

IUPAC7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2C(F)CCCC21
InChIInChI=1S/C10H16FNO/c1-10(2)6-4-3-5-7(11)8(6)12-9(10)13/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyBRLXVVGETSMVJV-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.65
Rot. Bonds

About 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one

7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one (PubChem CID 140510061) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
PubChem CID140510061
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2C(F)CCCC21
InChIInChI=1S/C10H16FNO/c1-10(2)6-4-3-5-7(11)8(6)12-9(10)13/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyBRLXVVGETSMVJV-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The IUPAC name of 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one (CID 140510061) is 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The canonical SMILES for 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one is CC1(C)C(=O)NC2C(F)CCCC21.
What is the InChIKey of 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The InChIKey is BRLXVVGETSMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c1-10(2)6-4-3-5-7(11)8(6)12-9(10)13/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one?
7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one has a molecular weight of 185.24 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one is sourced from PubChem (CID 140510061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).