N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide

C13H19F2NO — CID 170424031

IUPACN-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)C1=C(F)C=C(F)CC1C
InChIInChI=1S/C13H19F2NO/c1-7(2)13(17)16-9(4)12-8(3)5-10(14)6-11(12)15/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyKAQMBHNZBFLLHP-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.26
Rot. Bonds3

About N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide

N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide (PubChem CID 170424031) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide
PubChem CID170424031
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C)C1=C(F)C=C(F)CC1C
InChIInChI=1S/C13H19F2NO/c1-7(2)13(17)16-9(4)12-8(3)5-10(14)6-11(12)15/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyKAQMBHNZBFLLHP-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide?
The IUPAC name of N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide (CID 170424031) is N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide is CC(C)C(=O)NC(C)C1=C(F)C=C(F)CC1C.
What is the InChIKey of N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide?
The InChIKey is KAQMBHNZBFLLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-7(2)13(17)16-9(4)12-8(3)5-10(14)6-11(12)15/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide?
N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide has a molecular weight of 243.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 170424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).