2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile

C11H11F3N2O — CID 107479576

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N(CCO)CC(F)F
InChIInChI=1S/C11H11F3N2O/c12-9-1-2-10(8(5-9)6-15)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2
InChIKeyBTWSJRKTILFTEE-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.76
Rot. Bonds5

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile (PubChem CID 107479576) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
PubChem CID107479576
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N(CCO)CC(F)F
InChIInChI=1S/C11H11F3N2O/c12-9-1-2-10(8(5-9)6-15)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2
InChIKeyBTWSJRKTILFTEE-UHFFFAOYSA-N
XLogP1.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744685
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-methylbenzonitrile
CID 107479568
2-cyano-1-[2,2-difluoroethyl(sulfinato)amino]-4-fluorobenzene
CID 91466604
2-[4-amino-N-(2,2-difluoroethyl)-2-iodoanilino]ethanol
CID 107478099
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
3-chloro-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 107479563
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100
2-[cyclopropyl(2-methylpropyl)amino]-5-fluorobenzonitrile
CID 55232315
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-[4-(1-aminoethyl)-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
CID 107480561

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile (CID 107479576) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N(CCO)CC(F)F.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile?
The InChIKey is BTWSJRKTILFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-9-1-2-10(8(5-9)6-15)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2.
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile has a molecular weight of 244.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 107479576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).