6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene

C9H9F2N — CID 171493564

IUPAC6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=C=CC=C(C(C)(F)F)C=N1
InChIInChI=1S/C9H9F2N/c1-7-4-3-5-8(6-12-7)9(2,10)11/h3,5-6H,1-2H3
InChIKeyTWJVOVKGVKOWNO-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.71
Rot. Bonds1

About 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene

6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene (PubChem CID 171493564) has the molecular formula C9H9F2N and a molecular weight of 169.17 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
PubChem CID171493564
Molecular FormulaC9H9F2N
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Name6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=C=CC=C(C(C)(F)F)C=N1
InChIInChI=1S/C9H9F2N/c1-7-4-3-5-8(6-12-7)9(2,10)11/h3,5-6H,1-2H3
InChIKeyTWJVOVKGVKOWNO-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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7,7,7-trifluoro-N,3,6-trimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 90705914
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
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N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
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N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
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N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
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N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
(2E)-5-ethenyl-2-[(2Z)-2-(2,2,2-trifluoroethyl)penta-2,4-dienylidene]-3H-pyridine
CID 129276493
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene?
The IUPAC name of 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene (CID 171493564) is 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene.
What is the SMILES notation for 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene?
The canonical SMILES for 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene is CC1=C=CC=C(C(C)(F)F)C=N1.
What is the InChIKey of 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene?
The InChIKey is TWJVOVKGVKOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N/c1-7-4-3-5-8(6-12-7)9(2,10)11/h3,5-6H,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene?
6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene has a molecular weight of 169.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene is sourced from PubChem (CID 171493564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).