(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine

C16H12F5NO — CID 91727495

IUPAC(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine
SMILESFc1c(F)c(F)c(CO/N=C\CCc2ccccc2)c(F)c1F
InChIInChI=1S/C16H12F5NO/c17-12-11(13(18)15(20)16(21)14(12)19)9-23-22-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2/b22-8-
InChIKeyBTOBYSBFCMVTAO-UYOCIXKTSA-N
MW329.27 g/mol
LogP4.52
Rot. Bonds6

About (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine

(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine (PubChem CID 91727495) has the molecular formula C16H12F5NO and a molecular weight of 329.27 g/mol. Its IUPAC name is (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine.

Molecular Properties

Compound Name(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine
PubChem CID91727495
Molecular FormulaC16H12F5NO
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine
SMILESFc1c(F)c(F)c(CO/N=C\CCc2ccccc2)c(F)c1F
InChIInChI=1S/C16H12F5NO/c17-12-11(13(18)15(20)16(21)14(12)19)9-23-22-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2/b22-8-
InChIKeyBTOBYSBFCMVTAO-UYOCIXKTSA-N
XLogP4.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

n-Propanal, o-[(pentafluorophenyl)methyl]oxime
CID 602546
Valeraldehyde-O-pentafluorophenylmethyl-oxime
CID 9603564
Acrolein O-pentafluorophenylmethyl-oxime
CID 13828263
Propionaldehyde O-pentafluorophenylmethyl-oxime
CID 9603551
1-chloro-3,4-dihydro-2-naphthalenecarbaldehyde O-(4-fluorobenzyl)oxime
CID 9637255
Pentanal O-pentafluorophenylmethyl-oxime
CID 602561
Crotonaldehyde-O-pentafluorophenylmethyl-oxime
CID 9603567
Glutaraldehyde bis-(O-pentafluorophenylmethyloxime)
CID 16211058
3,5-Bis(4-fluorophenyl)-4,5-dihydroisoxazole
CID 11357385
5-(2-Fluorophenyl)-4,5-dihydroisoxazole
CID 129838346
O-benzylbenzaldoxime
CID 561973
5-Phenylisoxazoline
CID 568817

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine?
The IUPAC name of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine (CID 91727495) is (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine.
What is the SMILES notation for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine?
The canonical SMILES for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine is Fc1c(F)c(F)c(CO/N=C\CCc2ccccc2)c(F)c1F.
What is the InChIKey of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine?
The InChIKey is BTOBYSBFCMVTAO-UYOCIXKTSA-N. The full InChI is InChI=1S/C16H12F5NO/c17-12-11(13(18)15(20)16(21)14(12)19)9-23-22-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2/b22-8-.
What are the key properties of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine?
(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine has a molecular weight of 329.27 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylpropan-1-imine is sourced from PubChem (CID 91727495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).