ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane

C19H30F3NO — CID 172585991

IUPACethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane
SMILESC/C=C(\N=C(/C)c1ccc(C(C)O)cc1)C(F)(F)F.CC.CCC
InChIInChI=1S/C14H16F3NO.C3H8.C2H6/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-3-2;1-2/h4-8,10,19H,1-3H3;3H2,1-2H3;1-2H3/b13-4-,18-9+;;
InChIKeyUKPNGJPEAZMLQY-WCRJRXIRSA-N
MW345.45 g/mol
LogP6.46
Rot. Bonds3

About ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane

ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane (PubChem CID 172585991) has the molecular formula C19H30F3NO and a molecular weight of 345.45 g/mol. Its IUPAC name is ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane.

Molecular Properties

Compound Nameethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane
PubChem CID172585991
Molecular FormulaC19H30F3NO
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Nameethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane
SMILESC/C=C(\N=C(/C)c1ccc(C(C)O)cc1)C(F)(F)F.CC.CCC
InChIInChI=1S/C14H16F3NO.C3H8.C2H6/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-3-2;1-2/h4-8,10,19H,1-3H3;3H2,1-2H3;1-2H3/b13-4-,18-9+;;
InChIKeyUKPNGJPEAZMLQY-WCRJRXIRSA-N
XLogP6.46
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane?
The IUPAC name of ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane (CID 172585991) is ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane.
What is the SMILES notation for ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane?
The canonical SMILES for ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane is C/C=C(\N=C(/C)c1ccc(C(C)O)cc1)C(F)(F)F.CC.CCC.
What is the InChIKey of ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane?
The InChIKey is UKPNGJPEAZMLQY-WCRJRXIRSA-N. The full InChI is InChI=1S/C14H16F3NO.C3H8.C2H6/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-3-2;1-2/h4-8,10,19H,1-3H3;3H2,1-2H3;1-2H3/b13-4-,18-9+;;.
What are the key properties of ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane?
ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane has a molecular weight of 345.45 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane is sourced from PubChem (CID 172585991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).