tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate

C14H17FN2O2 — CID 86651093

IUPACtert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H17FN2O2/c1-9(17-13(18)19-14(2,3)4)11-5-10(8-16)6-12(15)7-11/h5-7,9H,1-4H3,(H,17,18)
InChIKeyODFVRCXRUHYRKG-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate

tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate (PubChem CID 86651093) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
PubChem CID86651093
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)cc(C#N)c1
InChIInChI=1S/C14H17FN2O2/c1-9(17-13(18)19-14(2,3)4)11-5-10(8-16)6-12(15)7-11/h5-7,9H,1-4H3,(H,17,18)
InChIKeyODFVRCXRUHYRKG-UHFFFAOYSA-N
XLogP3.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate (CID 86651093) is tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate?
The InChIKey is ODFVRCXRUHYRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-9(17-13(18)19-14(2,3)4)11-5-10(8-16)6-12(15)7-11/h5-7,9H,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate has a molecular weight of 264.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 86651093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).