3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile

C10H8ClF3N2 — CID 63087203

IUPAC3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C10H8ClF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3
InChIKeyCUWMPMMGNDLKSA-UHFFFAOYSA-N
MW248.64 g/mol
LogP3.21
Rot. Bonds2

About 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 63087203) has the molecular formula C10H8ClF3N2 and a molecular weight of 248.64 g/mol. Its IUPAC name is 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID63087203
Molecular FormulaC10H8ClF3N2
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCN(CC(F)(F)F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C10H8ClF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3
InChIKeyCUWMPMMGNDLKSA-UHFFFAOYSA-N
XLogP3.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5858764
CID 5858764
CID 4099980
CID 4099980
CID 624201
CID 624201
CID 15907754
CID 15907754
CID 19367113
CID 19367113
CID 119031194
CID 119031194
CID 2825078
CID 2825078
CID 902628
CID 902628
CID 123415374
CID 123415374
CID 291901
CID 291901
CID 63087843
CID 63087843
CID 91654461
CID 91654461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 63087203) is 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile is CN(CC(F)(F)F)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is CUWMPMMGNDLKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3.
What are the key properties of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 248.64 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 63087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).