4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile

C12H9F5N2 — CID 139600931

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F5N2/c13-11(14)3-4-19(7-11)10-2-1-8(6-18)5-9(10)12(15,16)17/h1-2,5H,3-4,7H2
InChIKeySZMHYGCFYJJQBV-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.42
Rot. Bonds1

About 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile

4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 139600931) has the molecular formula C12H9F5N2 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID139600931
Molecular FormulaC12H9F5N2
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F5N2/c13-11(14)3-4-19(7-11)10-2-1-8(6-18)5-9(10)12(15,16)17/h1-2,5H,3-4,7H2
InChIKeySZMHYGCFYJJQBV-UHFFFAOYSA-N
XLogP3.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile (CID 139600931) is 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(F)(F)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is SZMHYGCFYJJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2/c13-11(14)3-4-19(7-11)10-2-1-8(6-18)5-9(10)12(15,16)17/h1-2,5H,3-4,7H2.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile?
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 276.21 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139600931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).