1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C16H24F2N2O2 — CID 111603978

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCc1cc(F)ccc1F
InChIInChI=1S/C16H24F2N2O2/c1-11(21)9-16(2,3)10-20-15(22)19-7-6-12-8-13(17)4-5-14(12)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyLUUBHIRTFCHHBI-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.60
Rot. Bonds7

About 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111603978) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111603978
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCCc1cc(F)ccc1F
InChIInChI=1S/C16H24F2N2O2/c1-11(21)9-16(2,3)10-20-15(22)19-7-6-12-8-13(17)4-5-14(12)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyLUUBHIRTFCHHBI-UHFFFAOYSA-N
XLogP2.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,4-difluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111480845
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
1-[2-(2,5-difluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111573173
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 71981439
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507570
1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
2-amino-N-[2-(2,5-difluorophenyl)ethyl]acetamide
CID 82492756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111603978) is 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NCCc1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is LUUBHIRTFCHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-11(21)9-16(2,3)10-20-15(22)19-7-6-12-8-13(17)4-5-14(12)18/h4-5,8,11,21H,6-7,9-10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 314.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111603978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).