[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane

C21H18F2N3P — CID 146557237

IUPAC[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane
SMILESC#Cc1n[nH]nc1-c1cccc(/C=C\c2cc(CP)cc(C(C)(F)F)c2)c1
InChIInChI=1S/C21H18F2N3P/c1-3-19-20(25-26-24-19)17-6-4-5-14(10-17)7-8-15-9-16(13-27)12-18(11-15)21(2,22)23/h1,4-12H,13,27H2,2H3,(H,24,25,26)/b8-7-
InChIKeyZBPSDMIIDLSVMT-FPLPWBNLSA-N
MW381.37 g/mol
LogP5.11
Rot. Bonds5

About [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane

[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane (PubChem CID 146557237) has the molecular formula C21H18F2N3P and a molecular weight of 381.37 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane
PubChem CID146557237
Molecular FormulaC21H18F2N3P
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane
SMILESC#Cc1n[nH]nc1-c1cccc(/C=C\c2cc(CP)cc(C(C)(F)F)c2)c1
InChIInChI=1S/C21H18F2N3P/c1-3-19-20(25-26-24-19)17-6-4-5-14(10-17)7-8-15-9-16(13-27)12-18(11-15)21(2,22)23/h1,4-12H,13,27H2,2H3,(H,24,25,26)/b8-7-
InChIKeyZBPSDMIIDLSVMT-FPLPWBNLSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 154068622
5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477685
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-chloro-5-[(E)-2-[6-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478152
5-[3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2H-triazol-4-amine
CID 170147911
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479305
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
4-(3-methylphenyl)-5-[3-[5-(3-methylphenyl)-2H-triazol-4-yl]phenyl]-2H-triazole
CID 118532825

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane?
The IUPAC name of [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane (CID 146557237) is [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane.
What is the SMILES notation for [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane?
The canonical SMILES for [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane is C#Cc1n[nH]nc1-c1cccc(/C=C\c2cc(CP)cc(C(C)(F)F)c2)c1.
What is the InChIKey of [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane?
The InChIKey is ZBPSDMIIDLSVMT-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H18F2N3P/c1-3-19-20(25-26-24-19)17-6-4-5-14(10-17)7-8-15-9-16(13-27)12-18(11-15)21(2,22)23/h1,4-12H,13,27H2,2H3,(H,24,25,26)/b8-7-.
What are the key properties of [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane?
[3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane has a molecular weight of 381.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-5-[(Z)-2-[3-(5-ethynyl-2H-triazol-4-yl)phenyl]ethenyl]phenyl]methylphosphane is sourced from PubChem (CID 146557237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).