1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile

C18H21BFNO2 — CID 171110095

IUPAC1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC1(C)OB(C(F)=Cc2ccc(C3(C#N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H21BFNO2/c1-16(2)17(3,4)23-19(22-16)15(20)11-13-5-7-14(8-6-13)18(12-21)9-10-18/h5-8,11H,9-10H2,1-4H3
InChIKeySCNYYJWVKKHILV-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.18
Rot. Bonds3

About 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 171110095) has the molecular formula C18H21BFNO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID171110095
Molecular FormulaC18H21BFNO2
Molecular Weight313.18 g/mol
Exact Mass313.16
IUPAC Name1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
SMILESCC1(C)OB(C(F)=Cc2ccc(C3(C#N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H21BFNO2/c1-16(2)17(3,4)23-19(22-16)15(20)11-13-5-7-14(8-6-13)18(12-21)9-10-18/h5-8,11H,9-10H2,1-4H3
InChIKeySCNYYJWVKKHILV-UHFFFAOYSA-N
XLogP4.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
CID 171111222
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]cyclopropane-1-carbonitrile
CID 140900816

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile (CID 171110095) is 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile is CC1(C)OB(C(F)=Cc2ccc(C3(C#N)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is SCNYYJWVKKHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO2/c1-16(2)17(3,4)23-19(22-16)15(20)11-13-5-7-14(8-6-13)18(12-21)9-10-18/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 313.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171110095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).