1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea

C12H16ClFN2O2 — CID 111473329

IUPAC1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2/c1-8(5-6-17)7-15-12(18)16-10-4-2-3-9(13)11(10)14/h2-4,8,17H,5-7H2,1H3,(H2,15,16,18)
InChIKeyQAKXAHUWEUGFPX-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.62
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea

1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111473329) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111473329
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2/c1-8(5-6-17)7-15-12(18)16-10-4-2-3-9(13)11(10)14/h2-4,8,17H,5-7H2,1H3,(H2,15,16,18)
InChIKeyQAKXAHUWEUGFPX-UHFFFAOYSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3-chloro-2-fluorophenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 47669560
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
1-(2-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61354888
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584044
1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111437548
1-(4-hydroxy-2-methylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111474002
1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474823
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
CID 84596860
1-(3-bromo-4-chlorophenyl)-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 97320276

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea (CID 111473329) is 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is QAKXAHUWEUGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-8(5-6-17)7-15-12(18)16-10-4-2-3-9(13)11(10)14/h2-4,8,17H,5-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 274.72 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111473329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).