4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile

C10H3F8N — CID 119011408

IUPAC4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H3F8N/c11-8(12)5-2-6(9(13,14)15)4(3-19)1-7(5)10(16,17)18/h1-2,8H
InChIKeyMARNTUDNQQCUAW-UHFFFAOYSA-N
MW289.13 g/mol
LogP4.53
Rot. Bonds1

About 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile

4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile (PubChem CID 119011408) has the molecular formula C10H3F8N and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
PubChem CID119011408
Molecular FormulaC10H3F8N
Molecular Weight289.13 g/mol
Exact Mass289.01
IUPAC Name4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H3F8N/c11-8(12)5-2-6(9(13,14)15)4(3-19)1-7(5)10(16,17)18/h1-2,8H
InChIKeyMARNTUDNQQCUAW-UHFFFAOYSA-N
XLogP4.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile (CID 119011408) is 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c(C(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is MARNTUDNQQCUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F8N/c11-8(12)5-2-6(9(13,14)15)4(3-19)1-7(5)10(16,17)18/h1-2,8H.
What are the key properties of 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile?
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 289.13 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 119011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).