2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile

C13H17FN2O2 — CID 55058015

IUPAC2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
SMILESCC(C)OCC(O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O2/c1-9(2)18-8-12(17)7-16-11-3-4-13(14)10(5-11)6-15/h3-5,9,12,16-17H,7-8H2,1-2H3
InChIKeyACFPIKSSCWRMHG-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.90
Rot. Bonds6

About 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile

2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile (PubChem CID 55058015) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
PubChem CID55058015
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
SMILESCC(C)OCC(O)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2O2/c1-9(2)18-8-12(17)7-16-11-3-4-13(14)10(5-11)6-15/h3-5,9,12,16-17H,7-8H2,1-2H3
InChIKeyACFPIKSSCWRMHG-UHFFFAOYSA-N
XLogP1.90
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
1-anilino-3-propan-2-yloxypropan-2-ol
CID 2880916
1-[(6-bromonaphthalen-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 81260100
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzamide
CID 107811092
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile (CID 55058015) is 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile is CC(C)OCC(O)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile?
The InChIKey is ACFPIKSSCWRMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9(2)18-8-12(17)7-16-11-3-4-13(14)10(5-11)6-15/h3-5,9,12,16-17H,7-8H2,1-2H3.
What are the key properties of 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile?
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile has a molecular weight of 252.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile is sourced from PubChem (CID 55058015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).