[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane

C15H19F2OP — CID 162549136

IUPAC[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane
SMILESC=C(C)/C(C)=C(/OCC)c1cccc(C(F)(F)P)c1
InChIInChI=1S/C15H19F2OP/c1-5-18-14(11(4)10(2)3)12-7-6-8-13(9-12)15(16,17)19/h6-9H,2,5,19H2,1,3-4H3/b14-11+
InChIKeyWUTQRZLVABCHRZ-SDNWHVSQSA-N
MW284.29 g/mol
LogP4.95
Rot. Bonds5

About [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane

[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane (PubChem CID 162549136) has the molecular formula C15H19F2OP and a molecular weight of 284.29 g/mol. Its IUPAC name is [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane.

Molecular Properties

Compound Name[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane
PubChem CID162549136
Molecular FormulaC15H19F2OP
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane
SMILESC=C(C)/C(C)=C(/OCC)c1cccc(C(F)(F)P)c1
InChIInChI=1S/C15H19F2OP/c1-5-18-14(11(4)10(2)3)12-7-6-8-13(9-12)15(16,17)19/h6-9H,2,5,19H2,1,3-4H3/b14-11+
InChIKeyWUTQRZLVABCHRZ-SDNWHVSQSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 78789073
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
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CID 134569595
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 23201589
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
2-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-2-yl]phenyl]propan-2-ylphosphane
CID 137401537
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
1-[2-methyl-4-[3-[2-methyl-4-(3-prop-1-en-2-ylphenyl)pent-4-en-2-yl]phenyl]pent-4-en-2-yl]-3-prop-1-en-2-ylbenzene
CID 58759055
1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]but-3-enyl]benzene
CID 143090166

Frequently Asked Questions

What is the IUPAC name of [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane?
The IUPAC name of [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane (CID 162549136) is [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane.
What is the SMILES notation for [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane?
The canonical SMILES for [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane is C=C(C)/C(C)=C(/OCC)c1cccc(C(F)(F)P)c1.
What is the InChIKey of [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane?
The InChIKey is WUTQRZLVABCHRZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H19F2OP/c1-5-18-14(11(4)10(2)3)12-7-6-8-13(9-12)15(16,17)19/h6-9H,2,5,19H2,1,3-4H3/b14-11+.
What are the key properties of [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane?
[[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane has a molecular weight of 284.29 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(1E)-1-ethoxy-2,3-dimethylbuta-1,3-dienyl]phenyl]-difluoromethyl]phosphane is sourced from PubChem (CID 162549136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).