ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene

C12H22F3N — CID 143344970

IUPACethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene
SMILESC/C=C/C(F)(F)F.C=C/C(CC)=N\C.CC
InChIInChI=1S/C6H11N.C4H5F3.C2H6/c1-4-6(5-2)7-3;1-2-3-4(5,6)7;1-2/h4H,1,5H2,2-3H3;2-3H,1H3;1-2H3/b7-6+;3-2+;
InChIKeyPFKIXSDDNNNKST-DQEMQKKISA-N
MW237.31 g/mol
LogP4.80
Rot. Bonds2

About ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene

ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene (PubChem CID 143344970) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene.

Molecular Properties

Compound Nameethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene
PubChem CID143344970
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC Nameethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene
SMILESC/C=C/C(F)(F)F.C=C/C(CC)=N\C.CC
InChIInChI=1S/C6H11N.C4H5F3.C2H6/c1-4-6(5-2)7-3;1-2-3-4(5,6)7;1-2/h4H,1,5H2,2-3H3;2-3H,1H3;1-2H3/b7-6+;3-2+;
InChIKeyPFKIXSDDNNNKST-DQEMQKKISA-N
XLogP4.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-N-methylhepta-4,5-dien-2-imine
CID 118475059
1,1,1-trifluoro-N-methylhex-3-en-2-imine
CID 123164940
(Z)-N-(trifluoromethyl)hex-4-en-3-imine
CID 123213688
(Z)-6-fluoro-N-methylhex-4-en-3-imine
CID 123508641
1,1,1-trifluoro-N-methylpent-3-en-2-imine
CID 123560506
3,3-difluoro-N-methylhex-5-en-2-imine
CID 123616438
(Z)-1,1-difluoro-N-methylpent-3-en-2-imine
CID 138552264
(Z)-1,1,1-trifluoro-N-methylhept-3-en-2-imine
CID 142438419
(Z)-1,1,1-trifluoro-N-methylpent-3-en-2-imine
CID 142439237
(3Z)-1,1,1-trifluoro-N,6-dimethylhepta-3,6-dien-2-imine
CID 142448631
ethane;ethene;propane;(Z)-1,1,1-trifluoro-N-methylhex-3-en-2-imine
CID 143347082
ethene;(Z)-6,6,6-trifluoro-N-methylhex-3-en-2-imine
CID 143349967

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene?
The IUPAC name of ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene (CID 143344970) is ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene.
What is the SMILES notation for ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene?
The canonical SMILES for ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene is C/C=C/C(F)(F)F.C=C/C(CC)=N\C.CC.
What is the InChIKey of ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene?
The InChIKey is PFKIXSDDNNNKST-DQEMQKKISA-N. The full InChI is InChI=1S/C6H11N.C4H5F3.C2H6/c1-4-6(5-2)7-3;1-2-3-4(5,6)7;1-2/h4H,1,5H2,2-3H3;2-3H,1H3;1-2H3/b7-6+;3-2+;.
What are the key properties of ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene?
ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene has a molecular weight of 237.31 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylpent-1-en-3-imine;(E)-1,1,1-trifluorobut-2-ene is sourced from PubChem (CID 143344970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).