3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile

C10H4Cl2F6N2 — CID 87461780

IUPAC3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(NCC(F)(F)F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C10H4Cl2F6N2/c11-5-1-4(2-19)6(10(16,17)18)7(12)8(5)20-3-9(13,14)15/h1,20H,3H2
InChIKeyPRTANZOKWRSZHD-UHFFFAOYSA-N
MW337.05 g/mol
LogP4.86
Rot. Bonds2

About 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile

3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 87461780) has the molecular formula C10H4Cl2F6N2 and a molecular weight of 337.05 g/mol. Its IUPAC name is 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID87461780
Molecular FormulaC10H4Cl2F6N2
Molecular Weight337.05 g/mol
Exact Mass335.97
IUPAC Name3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(NCC(F)(F)F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C10H4Cl2F6N2/c11-5-1-4(2-19)6(10(16,17)18)7(12)8(5)20-3-9(13,14)15/h1,20H,3H2
InChIKeyPRTANZOKWRSZHD-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
CID 131093510
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 166914554
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 130779292
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
4,5-dichloro-3-hydrazinylbenzene-1,2-dicarbonitrile
CID 154016896
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
5-[(Z)-cyano-[2,5-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,4-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176689868
4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 176690036
5-formyl-2,3-bis(trifluoromethyl)benzonitrile
CID 134638670

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile (CID 87461780) is 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Cl)c(NCC(F)(F)F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PRTANZOKWRSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F6N2/c11-5-1-4(2-19)6(10(16,17)18)7(12)8(5)20-3-9(13,14)15/h1,20H,3H2.
What are the key properties of 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile?
3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.05 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87461780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).