N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine

C9H14F3N — CID 123355000

IUPACN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine
SMILESC/C=C(\N=C\CCCC)C(F)(F)F
InChIInChI=1S/C9H14F3N/c1-3-5-6-7-13-8(4-2)9(10,11)12/h4,7H,3,5-6H2,1-2H3/b8-4-,13-7+
InChIKeyTXIMKYOYYLNTBD-UYPGYXLJSA-N
MW193.21 g/mol
LogP3.71
Rot. Bonds4

About N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine

N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine (PubChem CID 123355000) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine.

Molecular Properties

Compound NameN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine
PubChem CID123355000
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC NameN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine
SMILESC/C=C(\N=C\CCCC)C(F)(F)F
InChIInChI=1S/C9H14F3N/c1-3-5-6-7-13-8(4-2)9(10,11)12/h4,7H,3,5-6H2,1-2H3/b8-4-,13-7+
InChIKeyTXIMKYOYYLNTBD-UYPGYXLJSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine?
The IUPAC name of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine (CID 123355000) is N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine.
What is the SMILES notation for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine?
The canonical SMILES for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine is C/C=C(\N=C\CCCC)C(F)(F)F.
What is the InChIKey of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine?
The InChIKey is TXIMKYOYYLNTBD-UYPGYXLJSA-N. The full InChI is InChI=1S/C9H14F3N/c1-3-5-6-7-13-8(4-2)9(10,11)12/h4,7H,3,5-6H2,1-2H3/b8-4-,13-7+.
What are the key properties of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine?
N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine has a molecular weight of 193.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-imine is sourced from PubChem (CID 123355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).