4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile

C13H12FN3O — CID 106372344

IUPAC4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2cc(F)ccc2C#N)o1
InChIInChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-4-12(14)3-2-10(11)5-15/h2-4,6,16H,7-8H2,1H3
InChIKeyBRIMETIMWYUQPN-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.28
Rot. Bonds4

About 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile

4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (PubChem CID 106372344) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
PubChem CID106372344
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2cc(F)ccc2C#N)o1
InChIInChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-4-12(14)3-2-10(11)5-15/h2-4,6,16H,7-8H2,1H3
InChIKeyBRIMETIMWYUQPN-UHFFFAOYSA-N
XLogP2.28
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]ethanamine
CID 52586784
N-[1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 71872523
3-Fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile
CID 71927235
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928366
N-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928368
2-[[3-[Methyl-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 71928410
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-phenylcyclopropan-1-amine
CID 53588214
5-propan-2-yl-2-[[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3-oxazole
CID 71848138
2-(3,4-difluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 71863788
(1S)-1-(3-fluoro-4-methylphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 97334742
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
5-Tert-butyl-2-[[2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 45914266

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (CID 106372344) is 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is Cc1cnc(CNCc2cc(F)ccc2C#N)o1.
What is the InChIKey of 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The InChIKey is BRIMETIMWYUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-4-12(14)3-2-10(11)5-15/h2-4,6,16H,7-8H2,1H3.
What are the key properties of 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106372344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).