4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate

C31H42BrF6N3O6 — CID 161067782

IUPAC4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate
SMILESCC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CCOC(=O)C(CBr)=NO.FC1(F)CC=C(N2CCOCC2)CC1.O=C1CCC(F)(F)CC1
InChIInChI=1S/C10H11F2NO.C10H15F2NO.C6H8F2O.C5H8BrNO3/c1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9;11-10(12)3-1-9(2-4-10)13-5-7-14-8-6-13;7-6(8)3-1-5(9)2-4-6;1-2-10-5(8)4(3-6)7-9/h4,13H,2-3,5H2,1H3;1H,2-8H2;1-4H2;9H,2-3H2,1H3
InChIKeyUEGGZIPSPOIHLA-UHFFFAOYSA-N
MW746.58 g/mol
LogP6.90
Rot. Bonds5

About 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate

4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate (PubChem CID 161067782) has the molecular formula C31H42BrF6N3O6 and a molecular weight of 746.58 g/mol. Its IUPAC name is 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate.

Molecular Properties

Compound Name4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate
PubChem CID161067782
Molecular FormulaC31H42BrF6N3O6
Molecular Weight746.58 g/mol
Exact Mass745.22
IUPAC Name4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate
SMILESCC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CCOC(=O)C(CBr)=NO.FC1(F)CC=C(N2CCOCC2)CC1.O=C1CCC(F)(F)CC1
InChIInChI=1S/C10H11F2NO.C10H15F2NO.C6H8F2O.C5H8BrNO3/c1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9;11-10(12)3-1-9(2-4-10)13-5-7-14-8-6-13;7-6(8)3-1-5(9)2-4-6;1-2-10-5(8)4(3-6)7-9/h4,13H,2-3,5H2,1H3;1H,2-8H2;1-4H2;9H,2-3H2,1H3
InChIKeyUEGGZIPSPOIHLA-UHFFFAOYSA-N
XLogP6.90
TPSA121.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.58
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate with MolForge

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Related Compounds

4-bromo-3-hydroxyiminobutan-2-one;4-(3,6-dihydro-2H-pyran-4-yl)morpholine;ethyl 1,4,6,7-tetrahydropyrano[4,3-b]pyrrole-2-carboxylate
CID 159929851
(1R)-1-methyl-4-morpholin-4-ylcyclohex-3-ene-1-carboxylic acid
CID 124650181
ethyl 2-hydroxyimino-3-(4-oxopiperidin-1-yl)propanoate
CID 85434640
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
2,4-bis(4-morpholin-4-yl-3,6-dihydro-2H-pyridin-1-yl)pentan-3-one
CID 150203652
ethyl 3-bromo-1-methyl-5-morpholin-4-ylpyrazole-4-carboxylate
CID 118690377
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
ethyl 3-amino-2-(4-morpholin-4-ylpyrimidin-2-yl)prop-2-enoate
CID 174097987
ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate
CID 151189617
ethyl 2-methyl-4-morpholin-4-yl-6-(trifluoromethyl)benzoate
CID 86699744
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate?
The IUPAC name of 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate (CID 161067782) is 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate.
What is the SMILES notation for 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate?
The canonical SMILES for 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate is CC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CCOC(=O)C(CBr)=NO.FC1(F)CC=C(N2CCOCC2)CC1.O=C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate?
The InChIKey is UEGGZIPSPOIHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO.C10H15F2NO.C6H8F2O.C5H8BrNO3/c1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9;11-10(12)3-1-9(2-4-10)13-5-7-14-8-6-13;7-6(8)3-1-5(9)2-4-6;1-2-10-5(8)4(3-6)7-9/h4,13H,2-3,5H2,1H3;1H,2-8H2;1-4H2;9H,2-3H2,1H3.
What are the key properties of 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate?
4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate has a molecular weight of 746.58 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexan-1-one;4-(4,4-difluorocyclohexen-1-yl)morpholine;1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;ethyl 3-bromo-2-hydroxyiminopropanoate is sourced from PubChem (CID 161067782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).