5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole

C13H12F5N5 — CID 56599941

IUPAC5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
SMILESFC1(F)CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F5N5/c14-12(15)5-6-22(8-12)7-11-19-20-21-23(11)10-3-1-9(2-4-10)13(16,17)18/h1-4H,5-8H2
InChIKeyPGTLTUPUFYDCQO-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.52
Rot. Bonds3

About 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole (PubChem CID 56599941) has the molecular formula C13H12F5N5 and a molecular weight of 333.26 g/mol. Its IUPAC name is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
PubChem CID56599941
Molecular FormulaC13H12F5N5
Molecular Weight333.26 g/mol
Exact Mass333.10
IUPAC Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
SMILESFC1(F)CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F5N5/c14-12(15)5-6-22(8-12)7-11-19-20-21-23(11)10-3-1-9(2-4-10)13(16,17)18/h1-4H,5-8H2
InChIKeyPGTLTUPUFYDCQO-UHFFFAOYSA-N
XLogP2.52
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole (CID 56599941) is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole is FC1(F)CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is PGTLTUPUFYDCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N5/c14-12(15)5-6-22(8-12)7-11-19-20-21-23(11)10-3-1-9(2-4-10)13(16,17)18/h1-4H,5-8H2.
What are the key properties of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 333.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 56599941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).