3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

C12H10BrF3N2 — CID 102815939

IUPAC3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H10BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,7H2
InChIKeyMOQDLDHZTRQMFF-UHFFFAOYSA-N
MW319.12 g/mol
LogP3.85
Rot. Bonds3

About 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 102815939) has the molecular formula C12H10BrF3N2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID102815939
Molecular FormulaC12H10BrF3N2
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H10BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,7H2
InChIKeyMOQDLDHZTRQMFF-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815940
3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 102819169
3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479626
3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
CID 55008751
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]pyridine-2-carbonitrile
CID 115487615
5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492568
3-[cyclopropyl(prop-2-enyl)amino]-5-fluorobenzonitrile
CID 102817054
4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
CID 107082234
3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 106530398
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 102815939) is 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is MOQDLDHZTRQMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,7H2.
What are the key properties of 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 319.12 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 102815939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).