2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile

C10H8F4N2O — CID 63899643

IUPAC2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1cc(NCC(O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4N2O/c11-8-2-1-7(3-6(8)4-15)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2
InChIKeyNZWHEXJAHPFVNC-UHFFFAOYSA-N
MW248.18 g/mol
LogP2.03
Rot. Bonds3

About 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile

2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile (PubChem CID 63899643) has the molecular formula C10H8F4N2O and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
PubChem CID63899643
Molecular FormulaC10H8F4N2O
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1cc(NCC(O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4N2O/c11-8-2-1-7(3-6(8)4-15)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2
InChIKeyNZWHEXJAHPFVNC-UHFFFAOYSA-N
XLogP2.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile (CID 63899643) is 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile is N#Cc1cc(NCC(O)C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile?
The InChIKey is NZWHEXJAHPFVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2O/c11-8-2-1-7(3-6(8)4-15)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2.
What are the key properties of 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile?
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile has a molecular weight of 248.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile is sourced from PubChem (CID 63899643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).