N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide

C9H12FNO — CID 89073535

IUPACN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC=C(F)CC1
InChIInChI=1S/C9H12FNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyYSQAGWPIQFWAAT-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.70
Rot. Bonds2

About N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide

N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide (PubChem CID 89073535) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
PubChem CID89073535
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC=C(F)CC1
InChIInChI=1S/C9H12FNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyYSQAGWPIQFWAAT-UHFFFAOYSA-N
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide (CID 89073535) is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide is CC(=O)NCC1=CC=C(F)CC1.
What is the InChIKey of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The InChIKey is YSQAGWPIQFWAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12).
What are the key properties of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide has a molecular weight of 169.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide is sourced from PubChem (CID 89073535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).