(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one

C14H15ClFNO — CID 126185774

IUPAC(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H15ClFNO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h5-9,17H,2-4H2,1H3/b10-8-/t9-/m0/s1
InChIKeyRTXDYAZPMKYPDG-CUQRQBARSA-N
MW267.73 g/mol
LogP4.16
Rot. Bonds2

About (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one

(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 126185774) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
PubChem CID126185774
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H15ClFNO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h5-9,17H,2-4H2,1H3/b10-8-/t9-/m0/s1
InChIKeyRTXDYAZPMKYPDG-CUQRQBARSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one (CID 126185774) is (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C/Nc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is RTXDYAZPMKYPDG-CUQRQBARSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h5-9,17H,2-4H2,1H3/b10-8-/t9-/m0/s1.
What are the key properties of (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-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 (2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 126185774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).