3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one

C14H15ClFNO — CID 549249

IUPAC3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H15ClFNO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-13(16)12(15)6-9/h3-6,17H,7-8H2,1-2H3
InChIKeyQVRXIBRZRFFPKA-UHFFFAOYSA-N
MW267.73 g/mol
LogP4.16
Rot. Bonds2

About 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 549249) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID549249
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H15ClFNO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-13(16)12(15)6-9/h3-6,17H,7-8H2,1-2H3
InChIKeyQVRXIBRZRFFPKA-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 549249) is 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is QVRXIBRZRFFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-14(2)7-10(5-11(18)8-14)17-9-3-4-13(16)12(15)6-9/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 267.73 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).