(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine

C9H12F3N — CID 89210806

IUPAC(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
SMILESC=C(/N=C/C(=C\C)CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-8(5-2)6-13-7(3)9(10,11)12/h4,6H,3,5H2,1-2H3/b8-4-,13-6+
InChIKeyBYEKPPAVTZLTQY-QMKVFPAGSA-N
MW191.20 g/mol
LogP3.49
Rot. Bonds3

About (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine

(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine (PubChem CID 89210806) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
PubChem CID89210806
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
SMILESC=C(/N=C/C(=C\C)CC)C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-4-8(5-2)6-13-7(3)9(10,11)12/h4,6H,3,5H2,1-2H3/b8-4-,13-6+
InChIKeyBYEKPPAVTZLTQY-QMKVFPAGSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
CID 87065362
(7Z)-8-propan-2-yl-2-(trifluoromethyl)-5,6-dihydro-4H-azonine
CID 90882963
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
CID 118058943
N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
CID 123348293
N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
(E)-3-methyl-N-(3,3,3-trifluoropropyl)pent-2-en-1-imine
CID 123586957
3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
CID 123620995
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
(2E)-5-ethenyl-2-[(2Z)-2-(2,2,2-trifluoroethyl)penta-2,4-dienylidene]-3H-pyridine
CID 129276493

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine?
The IUPAC name of (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine (CID 89210806) is (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine is C=C(/N=C/C(=C\C)CC)C(F)(F)F.
What is the InChIKey of (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine?
The InChIKey is BYEKPPAVTZLTQY-QMKVFPAGSA-N. The full InChI is InChI=1S/C9H12F3N/c1-4-8(5-2)6-13-7(3)9(10,11)12/h4,6H,3,5H2,1-2H3/b8-4-,13-6+.
What are the key properties of (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine?
(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine has a molecular weight of 191.20 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine is sourced from PubChem (CID 89210806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).