tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile

C20H29FN2O2 — CID 155587339

IUPACtert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile
SMILESCC(=O)OC(C)(C)C.CCC1(CC)CN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C14H17FN2.C6H12O2/c1-3-14(4-2)9-17(10-14)12-6-5-11(8-16)13(15)7-12;1-5(7)8-6(2,3)4/h5-7H,3-4,9-10H2,1-2H3;1-4H3
InChIKeyNWKXKXHTIKVDQR-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile

tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile (PubChem CID 155587339) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Nametert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile
PubChem CID155587339
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile
SMILESCC(=O)OC(C)(C)C.CCC1(CC)CN(c2ccc(C#N)c(F)c2)C1
InChIInChI=1S/C14H17FN2.C6H12O2/c1-3-14(4-2)9-17(10-14)12-6-5-11(8-16)13(15)7-12;1-5(7)8-6(2,3)4/h5-7H,3-4,9-10H2,1-2H3;1-4H3
InChIKeyNWKXKXHTIKVDQR-UHFFFAOYSA-N
XLogP4.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile?
The IUPAC name of tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile (CID 155587339) is tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile is CC(=O)OC(C)(C)C.CCC1(CC)CN(c2ccc(C#N)c(F)c2)C1.
What is the InChIKey of tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile?
The InChIKey is NWKXKXHTIKVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2.C6H12O2/c1-3-14(4-2)9-17(10-14)12-6-5-11(8-16)13(15)7-12;1-5(7)8-6(2,3)4/h5-7H,3-4,9-10H2,1-2H3;1-4H3.
What are the key properties of tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile?
tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile has a molecular weight of 348.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;4-(3,3-diethylazetidin-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 155587339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).