(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane

C12H22F3N — CID 156717514

IUPAC(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane
SMILESC=C/C(=C\N(C)C(C)C)C(F)(F)F.CCC
InChIInChI=1S/C9H14F3N.C3H8/c1-5-8(9(10,11)12)6-13(4)7(2)3;1-3-2/h5-7H,1H2,2-4H3;3H2,1-2H3/b8-6+;
InChIKeyLYEWSJPYDVUNRA-WVLIHFOGSA-N
MW237.31 g/mol
LogP4.38
Rot. Bonds3

About (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane

(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane (PubChem CID 156717514) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane.

Molecular Properties

Compound Name(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane
PubChem CID156717514
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC Name(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane
SMILESC=C/C(=C\N(C)C(C)C)C(F)(F)F.CCC
InChIInChI=1S/C9H14F3N.C3H8/c1-5-8(9(10,11)12)6-13(4)7(2)3;1-3-2/h5-7H,1H2,2-4H3;3H2,1-2H3/b8-6+;
InChIKeyLYEWSJPYDVUNRA-WVLIHFOGSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-fluoro-5-methyl-3-(trifluoromethyl)hexa-1,3-diene
CID 162612401
(3E,5E)-7-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 143576225
(3E)-5-ethyl-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 163624463
(1E,3E)-N-ethyl-4-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 142154552
ethane;N-ethenyl-N-methylpropan-2-amine
CID 145207975
N-buta-1,3-dien-2-yl-N-methyl-3-(trifluoromethyl)pentan-2-amine
CID 123968422
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576
(1E,3E)-N-ethyl-4-fluoro-N-methyl-2-(trifluoromethyl)buta-1,3-dien-1-amine
CID 155001350
2-(ethyliminomethyl)-3,3,3-trifluoro-N,N-dimethylprop-1-en-1-amine
CID 123799783
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
3,3,3-trifluoro-N-methyl-N-propan-2-ylprop-1-en-2-amine
CID 167040136
(7Z,8E)-7-ethylidene-9-(trifluoromethyl)undeca-8,10-dien-5-ol
CID 143267835

Frequently Asked Questions

What is the IUPAC name of (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane?
The IUPAC name of (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane (CID 156717514) is (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane.
What is the SMILES notation for (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane?
The canonical SMILES for (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane is C=C/C(=C\N(C)C(C)C)C(F)(F)F.CCC.
What is the InChIKey of (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane?
The InChIKey is LYEWSJPYDVUNRA-WVLIHFOGSA-N. The full InChI is InChI=1S/C9H14F3N.C3H8/c1-5-8(9(10,11)12)6-13(4)7(2)3;1-3-2/h5-7H,1H2,2-4H3;3H2,1-2H3/b8-6+;.
What are the key properties of (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane?
(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane has a molecular weight of 237.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane is sourced from PubChem (CID 156717514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).