3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane

C16H26F2N2 — CID 178089541

IUPAC3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane
SMILESC/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F.CC
InChIInChI=1S/C14H20F2N2.C2H6/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3;1-2/h5-8H,9-10H2,1-4H3;1-2H3/b12-11+,17-13+;
InChIKeyVDWRNSOMRLBWHK-APLPCFRRSA-N
MW284.39 g/mol
LogP4.46
Rot. Bonds4

About 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane

3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane (PubChem CID 178089541) has the molecular formula C16H26F2N2 and a molecular weight of 284.39 g/mol. Its IUPAC name is 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane.

Molecular Properties

Compound Name3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane
PubChem CID178089541
Molecular FormulaC16H26F2N2
Molecular Weight284.39 g/mol
Exact Mass284.21
IUPAC Name3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane
SMILESC/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F.CC
InChIInChI=1S/C14H20F2N2.C2H6/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3;1-2/h5-8H,9-10H2,1-4H3;1-2H3/b12-11+,17-13+;
InChIKeyVDWRNSOMRLBWHK-APLPCFRRSA-N
XLogP4.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-(Cyclohexa-1,3-dien-1-ylmethyl)-2,5-dihydropyrrol-3-yl]-2-(trifluoromethyl)-3,4-dihydropyridine
CID 68383162
(3E,5E,7E,12Z)-3-(difluoromethyl)-N,N,6,7,14-pentamethyl-11-methyliminopentadeca-1,3,5,7,12,14-hexaen-8-amine
CID 167046233
1-[(Z)-1-(4-but-3-enyl-2,3-difluorocyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methyl-2-methylidenepyrazine
CID 169623338
N,N-diethyl-3-methyl-2-propan-2-ylidene-4aH-quinolin-4-amine
CID 134873276
N-[5-ethenyl-1-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]-3,6-dihydro-2H-pyridin-4-yl]propan-2-imine
CID 145503653
1-[5-fluoro-6-methylidene-1-(2-methylprop-1-enyl)-3-pyridinyl]-N-[(2Z)-3-methylpenta-2,4-dien-2-yl]ethanimine
CID 153383099
(2Z,4Z)-N-methyl-N-(3-methylbuta-1,3-dien-2-yl)-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]hexa-2,4-dien-3-amine
CID 155690620
3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine
CID 178089542
N,1-dimethyl-N-(2-methylpropyl)-3,4,8,9-tetrahydrocycloocta[c]pyridin-10-amine
CID 90909657
N,5,6-trimethyl-1-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-2,3-dihydropyridin-4-imine
CID 91314131

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane?
The IUPAC name of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane (CID 178089541) is 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane.
What is the SMILES notation for 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane?
The canonical SMILES for 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane is C/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F.CC.
What is the InChIKey of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane?
The InChIKey is VDWRNSOMRLBWHK-APLPCFRRSA-N. The full InChI is InChI=1S/C14H20F2N2.C2H6/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3;1-2/h5-8H,9-10H2,1-4H3;1-2H3/b12-11+,17-13+;.
What are the key properties of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane?
3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane has a molecular weight of 284.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane is sourced from PubChem (CID 178089541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).