(3aS)-6-(difluoromethyl)-3aH-indole

C9H7F2N — CID 126422138

IUPAC(3aS)-6-(difluoromethyl)-3aH-indole
SMILESFC(F)C1=CC2=NC=C[C@@H]2C=C1
InChIInChI=1S/C9H7F2N/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-6,9H/t6-/m0/s1
InChIKeyIMIBAJYJNOYTFV-LURJTMIESA-N
MW167.16 g/mol
LogP2.33
Rot. Bonds1

About (3aS)-6-(difluoromethyl)-3aH-indole

(3aS)-6-(difluoromethyl)-3aH-indole (PubChem CID 126422138) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is (3aS)-6-(difluoromethyl)-3aH-indole.

Molecular Properties

Compound Name(3aS)-6-(difluoromethyl)-3aH-indole
PubChem CID126422138
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name(3aS)-6-(difluoromethyl)-3aH-indole
SMILESFC(F)C1=CC2=NC=C[C@@H]2C=C1
InChIInChI=1S/C9H7F2N/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-6,9H/t6-/m0/s1
InChIKeyIMIBAJYJNOYTFV-LURJTMIESA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-Difluoro-1-benzazepine
CID 70291399
3aH-indole
CID 20627139
5H-Indole
CID 20712154
lithium 7-(trifluoromethyl)-4H-quinolin-4-ide
CID 88830014
5-fluoro-7H-indole
CID 97295149
5-Bromo-5-fluoroindole
CID 123141869
6-(1,1,2,2,2-pentafluoroethyl)-6,7-dihydro-5H-indole
CID 151583537
6-(trifluoromethyl)-6,7-dihydro-5H-indole
CID 153975006
(2Z,7E)-9-methyl-8-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5,6-dihydro-4H-azonine
CID 163862604
6-(4-Methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine
CID 166651529
N-[(1Z,4E)-4-[4-(2,2-difluoroethyl)cyclohexa-1,5-dien-1-yl]hexa-1,4-dienyl]-3-methylbut-3-en-2-imine
CID 169622900
N-[(Z)-2-(methylideneamino)ethenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-imine
CID 169627173

Frequently Asked Questions

What is the IUPAC name of (3aS)-6-(difluoromethyl)-3aH-indole?
The IUPAC name of (3aS)-6-(difluoromethyl)-3aH-indole (CID 126422138) is (3aS)-6-(difluoromethyl)-3aH-indole.
What is the SMILES notation for (3aS)-6-(difluoromethyl)-3aH-indole?
The canonical SMILES for (3aS)-6-(difluoromethyl)-3aH-indole is FC(F)C1=CC2=NC=C[C@@H]2C=C1.
What is the InChIKey of (3aS)-6-(difluoromethyl)-3aH-indole?
The InChIKey is IMIBAJYJNOYTFV-LURJTMIESA-N. The full InChI is InChI=1S/C9H7F2N/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-6,9H/t6-/m0/s1.
What are the key properties of (3aS)-6-(difluoromethyl)-3aH-indole?
(3aS)-6-(difluoromethyl)-3aH-indole has a molecular weight of 167.16 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-(difluoromethyl)-3aH-indole is sourced from PubChem (CID 126422138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).