N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide

C8H6ClF4NO — CID 123743141

IUPACN-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1C=C(F)C(Cl)=CC1)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO/c9-5-2-1-4(3-6(5)10)14-7(15)8(11,12)13/h2-4H,1H2,(H,14,15)
InChIKeyBKNPPKIHFYJKFR-UHFFFAOYSA-N
MW243.59 g/mol
LogP2.41
Rot. Bonds1

About N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide

N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide (PubChem CID 123743141) has the molecular formula C8H6ClF4NO and a molecular weight of 243.59 g/mol. Its IUPAC name is N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide
PubChem CID123743141
Molecular FormulaC8H6ClF4NO
Molecular Weight243.59 g/mol
Exact Mass243.01
IUPAC NameN-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1C=C(F)C(Cl)=CC1)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO/c9-5-2-1-4(3-6(5)10)14-7(15)8(11,12)13/h2-4H,1H2,(H,14,15)
InChIKeyBKNPPKIHFYJKFR-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide (CID 123743141) is N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide is O=C(NC1C=C(F)C(Cl)=CC1)C(F)(F)F.
What is the InChIKey of N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide?
The InChIKey is BKNPPKIHFYJKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF4NO/c9-5-2-1-4(3-6(5)10)14-7(15)8(11,12)13/h2-4H,1H2,(H,14,15).
What are the key properties of N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide?
N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide has a molecular weight of 243.59 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123743141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).