2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile

C14H13ClFN3O2 — CID 22489920

IUPAC2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
SMILESCc1cc(C(CCN)Oc2cc(Cl)c(F)cc2C#N)no1
InChIInChI=1S/C14H13ClFN3O2/c1-8-4-12(19-21-8)13(2-3-17)20-14-6-10(15)11(16)5-9(14)7-18/h4-6,13H,2-3,17H2,1H3
InChIKeyKLYYXFZIPFOYGL-UHFFFAOYSA-N
MW309.73 g/mol
LogP3.12
Rot. Bonds5

About 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile

2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile (PubChem CID 22489920) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
PubChem CID22489920
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Name2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
SMILESCc1cc(C(CCN)Oc2cc(Cl)c(F)cc2C#N)no1
InChIInChI=1S/C14H13ClFN3O2/c1-8-4-12(19-21-8)13(2-3-17)20-14-6-10(15)11(16)5-9(14)7-18/h4-6,13H,2-3,17H2,1H3
InChIKeyKLYYXFZIPFOYGL-UHFFFAOYSA-N
XLogP3.12
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
CID 22489117
2-[3-amino-1-(1H-pyrazolo[5,4-b]pyridin-6-yl)propoxy]-4-chlorobenzonitrile
CID 170226666
2-[3-amino-1-(3-methylimidazo[4,5-b]pyridin-5-yl)propoxy]-4-chlorobenzonitrile
CID 170226697
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
CID 86759697
4-chloro-5-fluoro-2-methylbenzonitrile;ethene
CID 164517256
2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid
CID 160615565
2-chloro-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171002990
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
CID 91612117
4-chloro-2-[1-(2-methylpyrazolo[3,4-b]pyridin-6-yl)butoxy]benzonitrile
CID 170225602
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile?
The IUPAC name of 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile (CID 22489920) is 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile is Cc1cc(C(CCN)Oc2cc(Cl)c(F)cc2C#N)no1.
What is the InChIKey of 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile?
The InChIKey is KLYYXFZIPFOYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-8-4-12(19-21-8)13(2-3-17)20-14-6-10(15)11(16)5-9(14)7-18/h4-6,13H,2-3,17H2,1H3.
What are the key properties of 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile?
2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile has a molecular weight of 309.73 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile is sourced from PubChem (CID 22489920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).