3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine

C12H17FN2O — CID 143162412

IUPAC3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine
SMILESCNC1C=CC=C(N2CCOCC2)C(F)=C1
InChIInChI=1S/C12H17FN2O/c1-14-10-3-2-4-12(11(13)9-10)15-5-7-16-8-6-15/h2-4,9-10,14H,5-8H2,1H3
InChIKeyKIJGLKKRAKDUEZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.21
Rot. Bonds2

About 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine

3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine (PubChem CID 143162412) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine
PubChem CID143162412
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine
SMILESCNC1C=CC=C(N2CCOCC2)C(F)=C1
InChIInChI=1S/C12H17FN2O/c1-14-10-3-2-4-12(11(13)9-10)15-5-7-16-8-6-15/h2-4,9-10,14H,5-8H2,1H3
InChIKeyKIJGLKKRAKDUEZ-UHFFFAOYSA-N
XLogP1.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.21
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
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorocyclohexa-1,5-dien-1-amine
CID 71034450
(2E,4Z)-1-fluoro-6-morpholin-4-ylhexa-2,4-dien-3-amine
CID 89774520
1-[4-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-methylmorpholin-2-yl]-N-methylmethanamine
CID 91157344
(Z)-N'-(2-ethoxyethyl)-N'-[(2E)-penta-2,4-dien-2-yl]-N-(2,2,2-trifluoroethyl)pent-2-ene-1,5-diamine
CID 138465980
(2E,4E)-5-fluoro-6-morpholin-4-ylhepta-2,4,6-trien-3-amine
CID 143062168
4-Fluoro-3-morpholin-4-ylcyclohexa-2,4-dien-1-amine
CID 163548018
5-Fluoro-4-morpholin-4-ylcyclohexa-2,4-dien-1-amine
CID 167074369
(1E,6E)-1-N-(2-ethoxyethyl)-7-fluoro-5-N-methylcycloocta-1,4,6-triene-1,5-diamine
CID 142263616
4-(2,6-Dimethylmorpholin-4-yl)cyclohexa-2,4-dien-1-amine
CID 70892610

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine (CID 143162412) is 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine is CNC1C=CC=C(N2CCOCC2)C(F)=C1.
What is the InChIKey of 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine?
The InChIKey is KIJGLKKRAKDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-14-10-3-2-4-12(11(13)9-10)15-5-7-16-8-6-15/h2-4,9-10,14H,5-8H2,1H3.
What are the key properties of 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine?
3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine has a molecular weight of 224.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-morpholin-4-ylcyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 143162412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).