(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine

C9H14F2N2 — CID 123486147

IUPAC(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine
SMILES[H]/N=C(C)/C(C=NC(F)F)=C(\C)CC
InChIInChI=1S/C9H14F2N2/c1-4-6(2)8(7(3)12)5-13-9(10)11/h5,9,12H,4H2,1-3H3/b8-6+,12-7+,13-5?
InChIKeyWBMMWPCSOSINDV-VKJFOSQUSA-N
MW188.22 g/mol
LogP3.05
Rot. Bonds4

About (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine

(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine (PubChem CID 123486147) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine.

Molecular Properties

Compound Name(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine
PubChem CID123486147
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine
SMILES[H]/N=C(C)/C(C=NC(F)F)=C(\C)CC
InChIInChI=1S/C9H14F2N2/c1-4-6(2)8(7(3)12)5-13-9(10)11/h5,9,12H,4H2,1-3H3/b8-6+,12-7+,13-5?
InChIKeyWBMMWPCSOSINDV-VKJFOSQUSA-N
XLogP3.05
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5,5,5-trifluoro-4-N-propylidenepent-3-ene-2,4-diimine
CID 123539659
(E)-3-fluoro-2-methylpent-2-ene-1,4-diimine
CID 138494920
(E)-5,5,5-trifluoro-N,3,4-trimethylpent-3-en-2-imine
CID 145644306
1,1,1-Trifluoro-3-methyl-4-methyliminopent-2-en-2-amine
CID 162554821
(Z)-5-N-methyl-3,4-bis(trifluoromethyl)hex-3-ene-2,5-diimine
CID 162595351
N'-[(Z)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]butane-1,4-diimine
CID 166907334
(Z)-1,1,1-trifluoro-4-methyl-3-(methyliminomethyl)pent-2-en-2-amine
CID 170386989
(Z)-1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine
CID 170414993
1,1,1-Trifluoro-3-methyl-4-propyliminopent-2-en-2-amine
CID 173816033
4-Cyclopropylimino-1,1,1-trifluoro-3-methylpent-2-en-2-amine
CID 173816037
3-Ethyl-1,1,1-trifluoro-4-methyliminopent-2-en-2-amine
CID 173968319
1,1,1-Trifluoro-4-methyl-3-(methyliminomethyl)pent-2-en-2-amine
CID 174150702

Frequently Asked Questions

What is the IUPAC name of (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine?
The IUPAC name of (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine (CID 123486147) is (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine.
What is the SMILES notation for (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine?
The canonical SMILES for (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine is [H]/N=C(C)/C(C=NC(F)F)=C(\C)CC.
What is the InChIKey of (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine?
The InChIKey is WBMMWPCSOSINDV-VKJFOSQUSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-4-6(2)8(7(3)12)5-13-9(10)11/h5,9,12H,4H2,1-3H3/b8-6+,12-7+,13-5?.
What are the key properties of (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine?
(2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine has a molecular weight of 188.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-butan-2-ylidene-1-N-(difluoromethyl)butane-1,3-diimine is sourced from PubChem (CID 123486147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).