tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate

C19H17FN2O3 — CID 166606828

IUPACtert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)c2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H17FN2O3/c1-19(2,3)25-18(24)22-16-10-14(8-9-15(16)20)17(23)13-6-4-12(11-21)5-7-13/h4-10H,1-3H3,(H,22,24)
InChIKeyHEDDYVODKMBMSA-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate

tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate (PubChem CID 166606828) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
PubChem CID166606828
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)c2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H17FN2O3/c1-19(2,3)25-18(24)22-16-10-14(8-9-15(16)20)17(23)13-6-4-12(11-21)5-7-13/h4-10H,1-3H3,(H,22,24)
InChIKeyHEDDYVODKMBMSA-UHFFFAOYSA-N
XLogP4.28
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785533
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-(1-aminoethyl)-4-cyanophenyl]carbamate
CID 174337768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate (CID 166606828) is tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(=O)c2ccc(C#N)cc2)ccc1F.
What is the InChIKey of tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate?
The InChIKey is HEDDYVODKMBMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-19(2,3)25-18(24)22-16-10-14(8-9-15(16)20)17(23)13-6-4-12(11-21)5-7-13/h4-10H,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate?
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate has a molecular weight of 340.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 166606828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).