1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C16H25FN2O2 — CID 111505160

IUPAC1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(Cc1ccccc1F)NC(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H25FN2O2/c1-12(10-13-6-4-5-7-14(13)17)19-15(21)18-11-16(2,3)8-9-20/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21)
InChIKeyXIYJSISXHIVVPR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.46
Rot. Bonds7

About 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111505160) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111505160
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(Cc1ccccc1F)NC(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H25FN2O2/c1-12(10-13-6-4-5-7-14(13)17)19-15(21)18-11-16(2,3)8-9-20/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21)
InChIKeyXIYJSISXHIVVPR-UHFFFAOYSA-N
XLogP2.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-(2-fluorophenyl)propan-2-yl]-3-(3,3,3-trifluoropropyl)urea
CID 97087860
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-naphthalen-2-ylpropan-2-yl)urea
CID 111505667
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 97087851
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 97087853
N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 91692173
1-[1-(2-fluorophenyl)propan-2-yl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505163
2-(2,3-difluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103824976
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111506259
2-amino-N-[1-(2-fluorophenyl)propan-2-yl]acetamide;hydrochloride
CID 119289007
cis-(1S,2R)-N-[(2R)-1-(2-fluorophenyl)propan-2-yl]-2-methylcyclopropane-1-carboxamide
CID 124831984
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111505160) is 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(Cc1ccccc1F)NC(=O)NCC(C)(C)CCO.
What is the InChIKey of 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is XIYJSISXHIVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12(10-13-6-4-5-7-14(13)17)19-15(21)18-11-16(2,3)8-9-20/h4-7,12,20H,8-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 296.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111505160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).