1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C14H20ClFN2O2 — CID 111473330

IUPAC1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-11-6-4-5-10(15)12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeySFRYHLPYHDELDD-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.40
Rot. Bonds5

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

1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473330) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473330
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-11-6-4-5-10(15)12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeySFRYHLPYHDELDD-UHFFFAOYSA-N
XLogP3.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chloro-phenyl)-3-(4-hydroxy-decyl)-urea
CID 11255879
1-(3-Chloro-4-fluorophenyl)-3-pentan-3-ylurea
CID 6470377
N-(3-chloro-4-fluorophenyl)-N'-isobutylurea
CID 6466383
3-(3-Chloro-4-fluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
CID 91915426
N-(3-chloro-4-fluorophenyl)-N'-propylurea
CID 2202997
1-(4-chlorophenyl)-3-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]urea
CID 25263458
1-(2-chlorophenyl)-3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]urea
CID 44342000
1-(2-chlorophenyl)-3-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]urea
CID 44342458
1-(3-Chloro-2-fluorophenyl)-3-(3-hydroxypropyl)urea
CID 53514770
1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea
CID 72040704
3-(3,5-Dichlorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 75435281
3-(3-Chloro-5-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 75442940

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473330) is 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is SFRYHLPYHDELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-9(19)7-14(2,3)8-17-13(20)18-11-6-4-5-10(15)12(11)16/h4-6,9,19H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 302.78 g/mol, XLogP of 3.40, 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-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).