[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate

C13H14F2N4O3 — CID 175234087

IUPAC[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
SMILESCn1cnnc1C(F)(F)C(C)(O)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H14F2N4O3/c1-12(21,13(14,15)10-18-17-7-19(10)2)8-4-3-5-9(6-8)22-11(16)20/h3-7,21H,1-2H3,(H2,16,20)
InChIKeyLMTFBRQARDZYCA-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.27
Rot. Bonds4

About [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate

[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate (PubChem CID 175234087) has the molecular formula C13H14F2N4O3 and a molecular weight of 312.28 g/mol. Its IUPAC name is [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
PubChem CID175234087
Molecular FormulaC13H14F2N4O3
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate
SMILESCn1cnnc1C(F)(F)C(C)(O)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H14F2N4O3/c1-12(21,13(14,15)10-18-17-7-19(10)2)8-4-3-5-9(6-8)22-11(16)20/h3-7,21H,1-2H3,(H2,16,20)
InChIKeyLMTFBRQARDZYCA-UHFFFAOYSA-N
XLogP1.27
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The IUPAC name of [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate (CID 175234087) is [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate.
What is the SMILES notation for [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The canonical SMILES for [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate is Cn1cnnc1C(F)(F)C(C)(O)c1cccc(OC(N)=O)c1.
What is the InChIKey of [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
The InChIKey is LMTFBRQARDZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3/c1-12(21,13(14,15)10-18-17-7-19(10)2)8-4-3-5-9(6-8)22-11(16)20/h3-7,21H,1-2H3,(H2,16,20).
What are the key properties of [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate?
[3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate has a molecular weight of 312.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1-difluoro-2-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl] carbamate is sourced from PubChem (CID 175234087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).