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

C14H16FNO — CID 126187500

IUPAC(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccccc2F)C1=O
InChIInChI=1S/C14H16FNO/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15/h2-3,7-10,16H,4-6H2,1H3/b11-9-/t10-/m0/s1
InChIKeyZZIKMIYGUJGNII-RGAIUGGKSA-N
MW233.29 g/mol
LogP3.51
Rot. Bonds2

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

(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 126187500) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
PubChem CID126187500
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C/Nc2ccccc2F)C1=O
InChIInChI=1S/C14H16FNO/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15/h2-3,7-10,16H,4-6H2,1H3/b11-9-/t10-/m0/s1
InChIKeyZZIKMIYGUJGNII-RGAIUGGKSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.51
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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Related Compounds

(2Z,6R)-2-[(5-chloro-2-methylanilino)methylidene]-6-methylcyclohexan-1-one
CID 126183052
(2Z,6R)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
CID 5421328
(2Z,6S)-2-[[3-[(1R)-1-hydroxyethyl]anilino]methylidene]-6-methylcyclohexan-1-one
CID 6580830
2-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-6-methylcyclohexan-1-one
CID 3434326
1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene
CID 168937934
2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one
CID 3951022
(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 8008447
1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile
CID 64755143
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-fluoroaniline
CID 65376483
N-(2-fluorophenyl)-5-methyl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91902182
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905

Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one (CID 126187500) is (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C/Nc2ccccc2F)C1=O.
What is the InChIKey of (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is ZZIKMIYGUJGNII-RGAIUGGKSA-N. The full InChI is InChI=1S/C14H16FNO/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15/h2-3,7-10,16H,4-6H2,1H3/b11-9-/t10-/m0/s1.
What are the key properties of (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one?
(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 233.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 126187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).