(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one

C14H20FNO — CID 156803440

IUPAC(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one
SMILESCN[C@]1(C2=CC=CC(F)C2C)CCCCC1=O
InChIInChI=1S/C14H20FNO/c1-10-11(6-5-7-12(10)15)14(16-2)9-4-3-8-13(14)17/h5-7,10,12,16H,3-4,8-9H2,1-2H3/t10?,12?,14-/m0/s1
InChIKeyASEGIFTXTJRLFT-OVGLSYRBSA-N
MW237.32 g/mol
LogP2.56
Rot. Bonds2

About (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one

(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one (PubChem CID 156803440) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one
PubChem CID156803440
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one
SMILESCN[C@]1(C2=CC=CC(F)C2C)CCCCC1=O
InChIInChI=1S/C14H20FNO/c1-10-11(6-5-7-12(10)15)14(16-2)9-4-3-8-13(14)17/h5-7,10,12,16H,3-4,8-9H2,1-2H3/t10?,12?,14-/m0/s1
InChIKeyASEGIFTXTJRLFT-OVGLSYRBSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one?
The IUPAC name of (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one (CID 156803440) is (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one is CN[C@]1(C2=CC=CC(F)C2C)CCCCC1=O.
What is the InChIKey of (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one?
The InChIKey is ASEGIFTXTJRLFT-OVGLSYRBSA-N. The full InChI is InChI=1S/C14H20FNO/c1-10-11(6-5-7-12(10)15)14(16-2)9-4-3-8-13(14)17/h5-7,10,12,16H,3-4,8-9H2,1-2H3/t10?,12?,14-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one?
(2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one has a molecular weight of 237.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 156803440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).