1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one

C14H17F2NO — CID 143232960

IUPAC1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1CC1=CCC=C(F)C(F)=C1
InChIInChI=1S/C14H17F2NO/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18/h5-6,9H,1-4,7-8,10H2
InChIKeyZZKBLTCAIANNJT-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.43
Rot. Bonds2

About 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one

1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one (PubChem CID 143232960) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one
PubChem CID143232960
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1CC1=CCC=C(F)C(F)=C1
InChIInChI=1S/C14H17F2NO/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18/h5-6,9H,1-4,7-8,10H2
InChIKeyZZKBLTCAIANNJT-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 143232910
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CID 164048
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CID 143232912
CID 143232912
CID 143232924
CID 143232924
CID 143232937
CID 143232937
CID 141984618
CID 141984618
CID 142801587
CID 142801587
CID 144144665
CID 144144665
CID 102326610
CID 102326610
CID 143232909
CID 143232909

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one (CID 143232960) is 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one is O=C1CCCCCN1CC1=CCC=C(F)C(F)=C1.
What is the InChIKey of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one?
The InChIKey is ZZKBLTCAIANNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-12-6-4-5-11(9-13(12)16)10-17-8-3-1-2-7-14(17)18/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one?
1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one has a molecular weight of 253.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one is sourced from PubChem (CID 143232960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).