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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Cyano-2-fluorophenyl)(methyl)amino]acetic acid hydrochloride
CID 137964788
tert-butyl 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]acetate
CID 11163668
tert-butyl 2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]acetate
CID 11186486
1,1-Dimethylethyl n-[4-cyano-3-(trifluoromethyl)phenyl]-n-2-propen-1-ylglycinate
CID 11186852
tert-butyl 2-[3,4-dicyano-N-(2,2,2-trifluoroethyl)anilino]acetate
CID 11739278
Tert-butyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 53485511
Tert-butyl 4-(4-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 54552536
tert-butyl N-(4-cyano-3-fluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 68318547
tert-Butyl N-(4-cyano-2-fluorophenyl)glycinate
CID 81651672
tert-Butyl (2R,5S)-4-(4-cyano-3-fluorophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 86601755
Tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 130252639
Tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 147321595

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).