3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile

C11H10BrF3N2 — CID 102816684

IUPAC3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
SMILESCN(CCC(F)(F)F)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H10BrF3N2/c1-17(3-2-11(13,14)15)10-5-8(7-16)4-9(12)6-10/h4-6H,2-3H2,1H3
InChIKeyOPIQDDWSVNDMMJ-UHFFFAOYSA-N
MW307.11 g/mol
LogP3.71
Rot. Bonds3

About 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile

3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile (PubChem CID 102816684) has the molecular formula C11H10BrF3N2 and a molecular weight of 307.11 g/mol. Its IUPAC name is 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
PubChem CID102816684
Molecular FormulaC11H10BrF3N2
Molecular Weight307.11 g/mol
Exact Mass306.00
IUPAC Name3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
SMILESCN(CCC(F)(F)F)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H10BrF3N2/c1-17(3-2-11(13,14)15)10-5-8(7-16)4-9(12)6-10/h4-6H,2-3H2,1H3
InChIKeyOPIQDDWSVNDMMJ-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 102816943
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479626
3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815939
3-bromo-5-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 102815403
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
5-[methyl(3,3,3-trifluoropropyl)amino]pyridine-2-carbonitrile
CID 115487744
6-[methyl(3,3,3-trifluoropropyl)amino]pyridine-3-carbonitrile
CID 61397772
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 102817579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile (CID 102816684) is 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile is CN(CCC(F)(F)F)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile?
The InChIKey is OPIQDDWSVNDMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2/c1-17(3-2-11(13,14)15)10-5-8(7-16)4-9(12)6-10/h4-6H,2-3H2,1H3.
What are the key properties of 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile?
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile has a molecular weight of 307.11 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile is sourced from PubChem (CID 102816684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).