4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile

C12H9F5N2 — CID 107933624

IUPAC4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N(CC(F)(F)F)C2CC2)c(F)c1F
InChIInChI=1S/C12H9F5N2/c13-10-7(5-18)1-4-9(11(10)14)19(8-2-3-8)6-12(15,16)17/h1,4,8H,2-3,6H2
InChIKeyWZERPXFKSFOBMM-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.37
Rot. Bonds3

About 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933624) has the molecular formula C12H9F5N2 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
PubChem CID107933624
Molecular FormulaC12H9F5N2
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N(CC(F)(F)F)C2CC2)c(F)c1F
InChIInChI=1S/C12H9F5N2/c13-10-7(5-18)1-4-9(11(10)14)19(8-2-3-8)6-12(15,16)17/h1,4,8H,2-3,6H2
InChIKeyWZERPXFKSFOBMM-UHFFFAOYSA-N
XLogP3.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile (CID 107933624) is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile is N#Cc1ccc(N(CC(F)(F)F)C2CC2)c(F)c1F.
What is the InChIKey of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is WZERPXFKSFOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2/c13-10-7(5-18)1-4-9(11(10)14)19(8-2-3-8)6-12(15,16)17/h1,4,8H,2-3,6H2.
What are the key properties of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile?
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile has a molecular weight of 276.21 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).