2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine

C13H18FNO — CID 91350994

IUPAC2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine
SMILESCC1COC(CC2=CC=C(F)CC=C2)CN1
InChIInChI=1S/C13H18FNO/c1-10-9-16-13(8-15-10)7-11-3-2-4-12(14)6-5-11/h2-3,5-6,10,13,15H,4,7-9H2,1H3
InChIKeyKZIFKGXQMDWXDF-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.49
Rot. Bonds2

About 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine

2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine (PubChem CID 91350994) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine.

Molecular Properties

Compound Name2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine
PubChem CID91350994
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine
SMILESCC1COC(CC2=CC=C(F)CC=C2)CN1
InChIInChI=1S/C13H18FNO/c1-10-9-16-13(8-15-10)7-11-3-2-4-12(14)6-5-11/h2-3,5-6,10,13,15H,4,7-9H2,1H3
InChIKeyKZIFKGXQMDWXDF-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,6S)-2-methyl-6-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213106
(2S,6S)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-6-methylmorpholine
CID 68213107
(2S,5S)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-methylmorpholine
CID 68213115
(2S,5S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methylmorpholine
CID 68213123
(2S,6R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-6-methylmorpholine
CID 68213127
(2R,6S)-2-methyl-6-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213129
(2S,5R)-5-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213138
(5S)-5-methyl-2-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213148
(5S)-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]-5-methylmorpholine
CID 68213149
(2S,5R)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methylmorpholine
CID 68213150
(2S,5S)-5-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213162
(2S,5R)-5-methyl-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]morpholine
CID 68213206

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine?
The IUPAC name of 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine (CID 91350994) is 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine.
What is the SMILES notation for 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine?
The canonical SMILES for 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine is CC1COC(CC2=CC=C(F)CC=C2)CN1.
What is the InChIKey of 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine?
The InChIKey is KZIFKGXQMDWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10-9-16-13(8-15-10)7-11-3-2-4-12(14)6-5-11/h2-3,5-6,10,13,15H,4,7-9H2,1H3.
What are the key properties of 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine?
2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine has a molecular weight of 223.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-5-methylmorpholine is sourced from PubChem (CID 91350994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).