3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea

C13H22F2N4O — CID 95622160

IUPAC3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea
SMILESCC[C@H](C)CN(C)C(=O)NCCc1nccn1C(F)F
InChIInChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyYHLPWEDLYUXXEE-JTQLQIEISA-N
MW288.34 g/mol
LogP2.51
Rot. Bonds7

About 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea

3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea (PubChem CID 95622160) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea.

Molecular Properties

Compound Name3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea
PubChem CID95622160
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea
SMILESCC[C@H](C)CN(C)C(=O)NCCc1nccn1C(F)F
InChIInChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyYHLPWEDLYUXXEE-JTQLQIEISA-N
XLogP2.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea?
The IUPAC name of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea (CID 95622160) is 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea.
What is the SMILES notation for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea?
The canonical SMILES for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea is CC[C@H](C)CN(C)C(=O)NCCc1nccn1C(F)F.
What is the InChIKey of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea?
The InChIKey is YHLPWEDLYUXXEE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea?
3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea has a molecular weight of 288.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea is sourced from PubChem (CID 95622160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).