2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol

C17H17F2N5O — CID 162609941

IUPAC2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
SMILESCC(F)(F)c1ccc(Nc2ccccc2-c2nnn(CCO)n2)cc1
InChIInChI=1S/C17H17F2N5O/c1-17(18,19)12-6-8-13(9-7-12)20-15-5-3-2-4-14(15)16-21-23-24(22-16)10-11-25/h2-9,20,25H,10-11H2,1H3
InChIKeyKEHKLJIQUBKGGM-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.19
Rot. Bonds6

About 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol

2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol (PubChem CID 162609941) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
PubChem CID162609941
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
SMILESCC(F)(F)c1ccc(Nc2ccccc2-c2nnn(CCO)n2)cc1
InChIInChI=1S/C17H17F2N5O/c1-17(18,19)12-6-8-13(9-7-12)20-15-5-3-2-4-14(15)16-21-23-24(22-16)10-11-25/h2-9,20,25H,10-11H2,1H3
InChIKeyKEHKLJIQUBKGGM-UHFFFAOYSA-N
XLogP3.19
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol?
The IUPAC name of 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol (CID 162609941) is 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol is CC(F)(F)c1ccc(Nc2ccccc2-c2nnn(CCO)n2)cc1.
What is the InChIKey of 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol?
The InChIKey is KEHKLJIQUBKGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-17(18,19)12-6-8-13(9-7-12)20-15-5-3-2-4-14(15)16-21-23-24(22-16)10-11-25/h2-9,20,25H,10-11H2,1H3.
What are the key properties of 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol?
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol has a molecular weight of 345.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol is sourced from PubChem (CID 162609941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).