[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane

C20H20F3O3P — CID 67537407

IUPAC[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane
SMILESCCOP(OCC)C(F)c1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H20F3O3P/c1-3-24-27(25-4-2)19(21)17-7-5-6-16(14-17)9-8-15-10-12-18(13-11-15)26-20(22)23/h5-7,10-14,19-20H,3-4H2,1-2H3
InChIKeyZBHQKRFTQBBNDU-UHFFFAOYSA-N
MW396.35 g/mol
LogP6.04
Rot. Bonds8

About [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane

[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane (PubChem CID 67537407) has the molecular formula C20H20F3O3P and a molecular weight of 396.35 g/mol. Its IUPAC name is [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane.

Molecular Properties

Compound Name[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane
PubChem CID67537407
Molecular FormulaC20H20F3O3P
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane
SMILESCCOP(OCC)C(F)c1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H20F3O3P/c1-3-24-27(25-4-2)19(21)17-7-5-6-16(14-17)9-8-15-10-12-18(13-11-15)26-20(22)23/h5-7,10-14,19-20H,3-4H2,1-2H3
InChIKeyZBHQKRFTQBBNDU-UHFFFAOYSA-N
XLogP6.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
CID 59790328
3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
CID 70822444
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-2-methoxyacetamide
CID 59790309
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159228799
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
CID 161144500
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
CID 145483173

Frequently Asked Questions

What is the IUPAC name of [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane?
The IUPAC name of [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane (CID 67537407) is [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane.
What is the SMILES notation for [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane?
The canonical SMILES for [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane is CCOP(OCC)C(F)c1cccc(C#Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane?
The InChIKey is ZBHQKRFTQBBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3O3P/c1-3-24-27(25-4-2)19(21)17-7-5-6-16(14-17)9-8-15-10-12-18(13-11-15)26-20(22)23/h5-7,10-14,19-20H,3-4H2,1-2H3.
What are the key properties of [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane?
[[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane has a molecular weight of 396.35 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-fluoromethyl]-diethoxyphosphane is sourced from PubChem (CID 67537407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).