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

C14H20F2N2 — CID 178089542

IUPAC3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine
SMILESC/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F
InChIInChI=1S/C14H20F2N2/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3/h5-8H,9-10H2,1-4H3/b12-11+,17-13+
InChIKeyFCYNRDYKTKCYSK-AETJLUGGSA-N
MW254.32 g/mol
LogP3.43
Rot. Bonds4

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

3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine (PubChem CID 178089542) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 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.

Molecular Properties

Compound Name3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine
PubChem CID178089542
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine
SMILESC/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F
InChIInChI=1S/C14H20F2N2/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3/h5-8H,9-10H2,1-4H3/b12-11+,17-13+
InChIKeyFCYNRDYKTKCYSK-AETJLUGGSA-N
XLogP3.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-ethenyl-N-methyl-2-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]penta-1,3-dien-3-amine
CID 129131722
7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine
CID 145325433
(3E,6Z,7E)-6-ethylidene-1,1,1,8-tetrafluoro-N,N-dimethyl-2-methyliminodeca-3,7,9-trien-3-amine
CID 155112575
(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
(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine
CID 170270630
3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine;ethane
CID 178089541
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
(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

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?
The IUPAC name of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine (CID 178089542) is 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine.
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?
The canonical SMILES for 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine is C/N=C1\C=CC=C\C1=C(\C)N(C)CCC(C)(F)F.
What is the InChIKey of 3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine?
The InChIKey is FCYNRDYKTKCYSK-AETJLUGGSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-11(18(4)10-9-14(2,15)16)12-7-5-6-8-13(12)17-3/h5-8H,9-10H2,1-4H3/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?
3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine has a molecular weight of 254.32 g/mol, XLogP of 3.43, 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 is sourced from PubChem (CID 178089542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).