(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine

C17H22FNO — CID 145018564

IUPAC(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine
SMILESC=C/C(C)=C(CCCOc1ccc(F)cc1)\C(C)=N\C
InChIInChI=1S/C17H22FNO/c1-5-13(2)17(14(3)19-4)7-6-12-20-16-10-8-15(18)9-11-16/h5,8-11H,1,6-7,12H2,2-4H3/b17-13-,19-14+
InChIKeyVLALLGVPQMALFG-QPOYRMPTSA-N
MW275.37 g/mol
LogP4.58
Rot. Bonds7

About (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine

(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine (PubChem CID 145018564) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine
PubChem CID145018564
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine
SMILESC=C/C(C)=C(CCCOc1ccc(F)cc1)\C(C)=N\C
InChIInChI=1S/C17H22FNO/c1-5-13(2)17(14(3)19-4)7-6-12-20-16-10-8-15(18)9-11-16/h5,8-11H,1,6-7,12H2,2-4H3/b17-13-,19-14+
InChIKeyVLALLGVPQMALFG-QPOYRMPTSA-N
XLogP4.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenoxy)hexan-2-one
CID 43793627
4-(4-fluorophenoxy)butanamide
CID 43244704
4-(4-fluorophenoxy)butanethioamide
CID 24702572
N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
CID 145145018
5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
ethane;N'-[3-(4-fluorophenoxy)propyl]ethanimidamide
CID 145335762
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-(4-fluorophenoxy)butanamide
CID 32945767
4-(4-fluorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 103890959
methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
CID 18370994
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
N-(2-amino-2-ethylbutyl)-4-(4-fluorophenoxy)butanamide
CID 119640920

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine?
The IUPAC name of (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine (CID 145018564) is (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine?
The canonical SMILES for (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine is C=C/C(C)=C(CCCOc1ccc(F)cc1)\C(C)=N\C.
What is the InChIKey of (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine?
The InChIKey is VLALLGVPQMALFG-QPOYRMPTSA-N. The full InChI is InChI=1S/C17H22FNO/c1-5-13(2)17(14(3)19-4)7-6-12-20-16-10-8-15(18)9-11-16/h5,8-11H,1,6-7,12H2,2-4H3/b17-13-,19-14+.
What are the key properties of (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine?
(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine has a molecular weight of 275.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine is sourced from PubChem (CID 145018564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).