(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine

C15H20FNO — CID 145012027

IUPAC(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine
SMILESCC(C)(F)C1=CC2C=C2C([C@H]2COCCN2)C=C1
InChIInChI=1S/C15H20FNO/c1-15(2,16)11-3-4-12(13-8-10(13)7-11)14-9-18-6-5-17-14/h3-4,7-8,10,12,14,17H,5-6,9H2,1-2H3/t10?,12?,14-/m1/s1
InChIKeyFGZADWVYIMRPNN-MMWSSPAHSA-N
MW249.33 g/mol
LogP2.39
Rot. Bonds2

About (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine

(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine (PubChem CID 145012027) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine.

Molecular Properties

Compound Name(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine
PubChem CID145012027
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine
SMILESCC(C)(F)C1=CC2C=C2C([C@H]2COCCN2)C=C1
InChIInChI=1S/C15H20FNO/c1-15(2,16)11-3-4-12(13-8-10(13)7-11)14-9-18-6-5-17-14/h3-4,7-8,10,12,14,17H,5-6,9H2,1-2H3/t10?,12?,14-/m1/s1
InChIKeyFGZADWVYIMRPNN-MMWSSPAHSA-N
XLogP2.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]-5-methylmorpholine
CID 70875326
5-(4-Fluorocyclohexa-2,4-dien-1-yl)-3,3-dimethylmorpholine
CID 156179172
(3S,5R)-3-methyl-5-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 167125847
3-[2-(Cyclohepten-1-yl)-2-fluoropropyl]morpholine
CID 106655074
3-[2-(Cycloocten-1-yl)-2-fluoropropyl]morpholine
CID 113860683
N-[(3-methyl-2-prop-1-enylcyclopropen-1-yl)methyl]oxan-3-amine
CID 123642066
7-Propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 169044766
3-(Cyclohex-3-en-1-yl)morpholine
CID 130930550

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine?
The IUPAC name of (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine (CID 145012027) is (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine.
What is the SMILES notation for (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine?
The canonical SMILES for (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine is CC(C)(F)C1=CC2C=C2C([C@H]2COCCN2)C=C1.
What is the InChIKey of (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine?
The InChIKey is FGZADWVYIMRPNN-MMWSSPAHSA-N. The full InChI is InChI=1S/C15H20FNO/c1-15(2,16)11-3-4-12(13-8-10(13)7-11)14-9-18-6-5-17-14/h3-4,7-8,10,12,14,17H,5-6,9H2,1-2H3/t10?,12?,14-/m1/s1.
What are the key properties of (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine?
(3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine has a molecular weight of 249.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-fluoropropan-2-yl)-2-bicyclo[5.1.0]octa-1(8),3,5-trienyl]morpholine is sourced from PubChem (CID 145012027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).