1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine

C13H20F2N2O — CID 91157344

IUPAC1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine
SMILESCNCC1CN(C2=CC(F)CC(F)=C2)CC(C)O1
InChIInChI=1S/C13H20F2N2O/c1-9-7-17(8-13(18-9)6-16-2)12-4-10(14)3-11(15)5-12/h4-5,9-10,13,16H,3,6-8H2,1-2H3
InChIKeyBYUFVAUSHUUFCF-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.77
Rot. Bonds3

About 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine

1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine (PubChem CID 91157344) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine
PubChem CID91157344
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine
SMILESCNCC1CN(C2=CC(F)CC(F)=C2)CC(C)O1
InChIInChI=1S/C13H20F2N2O/c1-9-7-17(8-13(18-9)6-16-2)12-4-10(14)3-11(15)5-12/h4-5,9-10,13,16H,3,6-8H2,1-2H3
InChIKeyBYUFVAUSHUUFCF-UHFFFAOYSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-Fluoro-2,6-dimethylmorpholin-4-yl)cyclohexa-2,4-dien-1-amine
CID 70892383
4-(2,6-Dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-amine
CID 70892539
2-(2,6-dimethylmorpholin-4-yl)-4-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 70892573
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorocyclohexa-2,4-dien-1-amine
CID 70892619
4-(2,6-Dimethylmorpholin-4-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-amine
CID 70892621
4-(2,6-Dimethylmorpholin-4-yl)-6-fluoro-5-methylcyclohexa-1,3-dien-1-amine
CID 70974453
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorocyclohexa-1,5-dien-1-amine
CID 71034450
(2Z,4E)-7-(2,6-dimethylmorpholin-4-yl)-3-fluorohepta-2,4-dien-4-amine
CID 89073839
N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)cyclohexa-1,5-dien-1-yl]formamide
CID 89073996
N-[(1R)-4-(3-fluoro-2,6-dimethylmorpholin-4-yl)cyclohexa-2,4-dien-1-yl]formamide
CID 89153823
(5Z)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,7-difluorohepta-1,5-dien-3-amine
CID 89153883
(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine
CID 89214778

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine (CID 91157344) is 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine is CNCC1CN(C2=CC(F)CC(F)=C2)CC(C)O1.
What is the InChIKey of 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine?
The InChIKey is BYUFVAUSHUUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-9-7-17(8-13(18-9)6-16-2)12-4-10(14)3-11(15)5-12/h4-5,9-10,13,16H,3,6-8H2,1-2H3.
What are the key properties of 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine?
1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine has a molecular weight of 258.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 91157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).