1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine

C11H17F2NO — CID 87688738

IUPAC1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC1=C(C(C)N)C=CC(OCC(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-7-5-9(15-6-11(12)13)3-4-10(7)8(2)14/h3-4,8-9,11H,5-6,14H2,1-2H3
InChIKeyMCOZVASWBYVIPL-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.26
Rot. Bonds4

About 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine

1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 87688738) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID87688738
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC1=C(C(C)N)C=CC(OCC(F)F)C1
InChIInChI=1S/C11H17F2NO/c1-7-5-9(15-6-11(12)13)3-4-10(7)8(2)14/h3-4,8-9,11H,5-6,14H2,1-2H3
InChIKeyMCOZVASWBYVIPL-UHFFFAOYSA-N
XLogP2.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(e)-2-(4-Fluorophenetyl)-3-fluoroallylamine
CID 129699874
1-[4-(2,2,2-Trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 68097267
1-[6-Chloro-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 69088070
6-Methyl-6-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-amine
CID 70201761
[4-(2,2-Difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine
CID 87688740
[4-(2,2-Difluoroethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]methanamine
CID 87688743
1-[4-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 87688747
[4-(2,2-Difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]methanamine
CID 87688749
1-[2-Chloro-4-(2,2-difluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 87688838
3-Ethenyl-6-(2,2,2-trifluoroethoxy)hex-3-en-2-amine
CID 91441153
(3E)-5-(2,2-difluoropropoxy)-3-(2-methylprop-1-enyl)hepta-3,5,6-trien-2-amine
CID 124095375
1-[(4R)-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 124095634

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine (CID 87688738) is 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine is CC1=C(C(C)N)C=CC(OCC(F)F)C1.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is MCOZVASWBYVIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-7-5-9(15-6-11(12)13)3-4-10(7)8(2)14/h3-4,8-9,11H,5-6,14H2,1-2H3.
What are the key properties of 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine?
1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 217.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-2-methylcyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 87688738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).