(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one

C11H16FNO — CID 167334730

IUPAC(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](CC1=CCC(F)C=C1)C(C)=O
InChIInChI=1S/C11H16FNO/c1-8(14)11(13-2)7-9-3-5-10(12)6-4-9/h3-5,10-11,13H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyGCXWUCVDWMMTJZ-DTIOYNMSSA-N
MW197.25 g/mol
LogP1.78
Rot. Bonds4

About (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one

(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one (PubChem CID 167334730) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one
PubChem CID167334730
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](CC1=CCC(F)C=C1)C(C)=O
InChIInChI=1S/C11H16FNO/c1-8(14)11(13-2)7-9-3-5-10(12)6-4-9/h3-5,10-11,13H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyGCXWUCVDWMMTJZ-DTIOYNMSSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one (CID 167334730) is (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one is CN[C@@H](CC1=CCC(F)C=C1)C(C)=O.
What is the InChIKey of (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one?
The InChIKey is GCXWUCVDWMMTJZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C11H16FNO/c1-8(14)11(13-2)7-9-3-5-10(12)6-4-9/h3-5,10-11,13H,6-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one?
(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one has a molecular weight of 197.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 167334730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).