tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate

C11H13FN2O2S — CID 163226061

IUPACtert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C#N)c(F)s1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)16-10(15)14-6-8-4-7(5-13)9(12)17-8/h4H,6H2,1-3H3,(H,14,15)
InChIKeyAGNDDFRQGFAWSQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate

tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate (PubChem CID 163226061) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate
PubChem CID163226061
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Nametert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C#N)c(F)s1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)16-10(15)14-6-8-4-7(5-13)9(12)17-8/h4H,6H2,1-3H3,(H,14,15)
InChIKeyAGNDDFRQGFAWSQ-UHFFFAOYSA-N
XLogP2.78
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
tert-butyl N-[(3-fluorothiophen-2-yl)methyl]carbamate
CID 130358243
tert-butyl N-[(4-carbamimidoyl-5-fluorothiophen-2-yl)methyl]carbamate
CID 163225479
tert-butyl N-[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboximidoyl]carbamate
CID 163226112
tert-butyl N-[[5-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]carbamate
CID 163226715
(4-Cyano-5-fluorothiophen-2-yl)methylcarbamic acid
CID 169765609
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
tert-butyl N-[[5-fluoro-4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172712993
tert-butyl N-[cyano(thiophen-2-yl)methyl]carbamate
CID 11333876
tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
CID 72695914
2,2,2-trifluoroethyl N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate
CID 65245910
tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104953962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate (CID 163226061) is tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C#N)c(F)s1.
What is the InChIKey of tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate?
The InChIKey is AGNDDFRQGFAWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-11(2,3)16-10(15)14-6-8-4-7(5-13)9(12)17-8/h4H,6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate?
tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate has a molecular weight of 256.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-5-fluorothiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 163226061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).