N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine

C14H22F3N — CID 123348293

IUPACN-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
SMILESCC=C(/C=N/C(C)CC)C(=C(C)CC)C(F)(F)F
InChIInChI=1S/C14H22F3N/c1-6-10(4)13(14(15,16)17)12(8-3)9-18-11(5)7-2/h8-9,11H,6-7H2,1-5H3/b12-8?,13-10?,18-9+
InChIKeyNYYZNFYWFDHFDZ-XWDWYMALSA-N
MW261.33 g/mol
LogP5.09
Rot. Bonds5

About N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine

N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine (PubChem CID 123348293) has the molecular formula C14H22F3N and a molecular weight of 261.33 g/mol. Its IUPAC name is N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine.

Molecular Properties

Compound NameN-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
PubChem CID123348293
Molecular FormulaC14H22F3N
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC NameN-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine
SMILESCC=C(/C=N/C(C)CC)C(=C(C)CC)C(F)(F)F
InChIInChI=1S/C14H22F3N/c1-6-10(4)13(14(15,16)17)12(8-3)9-18-11(5)7-2/h8-9,11H,6-7H2,1-5H3/b12-8?,13-10?,18-9+
InChIKeyNYYZNFYWFDHFDZ-XWDWYMALSA-N
XLogP5.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine?
The IUPAC name of N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine (CID 123348293) is N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine.
What is the SMILES notation for N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine?
The canonical SMILES for N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine is CC=C(/C=N/C(C)CC)C(=C(C)CC)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine?
The InChIKey is NYYZNFYWFDHFDZ-XWDWYMALSA-N. The full InChI is InChI=1S/C14H22F3N/c1-6-10(4)13(14(15,16)17)12(8-3)9-18-11(5)7-2/h8-9,11H,6-7H2,1-5H3/b12-8?,13-10?,18-9+.
What are the key properties of N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine?
N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine has a molecular weight of 261.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-ethylidene-4-methyl-3-(trifluoromethyl)hex-3-en-1-imine is sourced from PubChem (CID 123348293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).