N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine

C13H16FNO — CID 145145018

IUPACN-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
SMILESC/C=C(/COc1ccc(F)cc1)N=C(C)C
InChIInChI=1S/C13H16FNO/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13/h4-8H,9H2,1-3H3/b12-4-
InChIKeyKHCPBYWVPFUTMD-QCDXTXTGSA-N
MW221.27 g/mol
LogP3.59
Rot. Bonds4

About N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine

N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine (PubChem CID 145145018) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
PubChem CID145145018
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC NameN-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
SMILESC/C=C(/COc1ccc(F)cc1)N=C(C)C
InChIInChI=1S/C13H16FNO/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13/h4-8H,9H2,1-3H3/b12-4-
InChIKeyKHCPBYWVPFUTMD-QCDXTXTGSA-N
XLogP3.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
CID 145145069
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1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
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CID 79676788

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The IUPAC name of N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine (CID 145145018) is N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The canonical SMILES for N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine is C/C=C(/COc1ccc(F)cc1)N=C(C)C.
What is the InChIKey of N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The InChIKey is KHCPBYWVPFUTMD-QCDXTXTGSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13/h4-8H,9H2,1-3H3/b12-4-.
What are the key properties of N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine has a molecular weight of 221.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine is sourced from PubChem (CID 145145018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).