9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine

C14H17F2N — CID 90238692

IUPAC9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine
SMILESCC1c2ccc3c(c2CC1(F)F)CCNCC3
InChIInChI=1S/C14H17F2N/c1-9-11-3-2-10-4-6-17-7-5-12(10)13(11)8-14(9,15)16/h2-3,9,17H,4-8H2,1H3
InChIKeyBXUOJJVFZUSBJT-UHFFFAOYSA-N
MW237.29 g/mol
LogP2.67
Rot. Bonds

About 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine

9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine (PubChem CID 90238692) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine.

Molecular Properties

Compound Name9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine
PubChem CID90238692
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine
SMILESCC1c2ccc3c(c2CC1(F)F)CCNCC3
InChIInChI=1S/C14H17F2N/c1-9-11-3-2-10-4-6-17-7-5-12(10)13(11)8-14(9,15)16/h2-3,9,17H,4-8H2,1H3
InChIKeyBXUOJJVFZUSBJT-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine?
The IUPAC name of 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine (CID 90238692) is 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine.
What is the SMILES notation for 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine?
The canonical SMILES for 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine is CC1c2ccc3c(c2CC1(F)F)CCNCC3.
What is the InChIKey of 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine?
The InChIKey is BXUOJJVFZUSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c1-9-11-3-2-10-4-6-17-7-5-12(10)13(11)8-14(9,15)16/h2-3,9,17H,4-8H2,1H3.
What are the key properties of 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine?
9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine has a molecular weight of 237.29 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-8-methyl-2,3,4,5,8,10-hexahydro-1H-cyclopenta[i][3]benzazepine is sourced from PubChem (CID 90238692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).