3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile

C13H17FN2O — CID 174965117

IUPAC3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
SMILESCC(C)(C)NC(CO)c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)16-12(8-17)10-4-9(7-15)5-11(14)6-10/h4-6,12,16-17H,8H2,1-3H3
InChIKeyWHLBZTOGNPOFMR-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.12
Rot. Bonds3

About 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile

3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile (PubChem CID 174965117) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
PubChem CID174965117
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
SMILESCC(C)(C)NC(CO)c1cc(F)cc(C#N)c1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)16-12(8-17)10-4-9(7-15)5-11(14)6-10/h4-6,12,16-17H,8H2,1-3H3
InChIKeyWHLBZTOGNPOFMR-UHFFFAOYSA-N
XLogP2.12
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
3-chloro-N-[1-(3-cyano-5-fluorophenyl)-3-iminopropyl]-2,2-dimethylpropanamide
CID 134600485
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
2-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
CID 70448971
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106148618
3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 102819211
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
2-[4-amino-3-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol;hydrochloride
CID 24997731

Frequently Asked Questions

What is the IUPAC name of 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile (CID 174965117) is 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile is CC(C)(C)NC(CO)c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile?
The InChIKey is WHLBZTOGNPOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,3)16-12(8-17)10-4-9(7-15)5-11(14)6-10/h4-6,12,16-17H,8H2,1-3H3.
What are the key properties of 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile?
3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 174965117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).