1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C15H20F4N2O2 — CID 111474580

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C15H20F4N2O2/c1-9(22)7-14(2,3)8-20-13(23)21-12-6-10(15(17,18)19)4-5-11(12)16/h4-6,9,22H,7-8H2,1-3H3,(H2,20,21,23)
InChIKeyUIYCCUATKRMZLK-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.76
Rot. Bonds5

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111474580) has the molecular formula C15H20F4N2O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111474580
Molecular FormulaC15H20F4N2O2
Molecular Weight336.33 g/mol
Exact Mass336.15
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C15H20F4N2O2/c1-9(22)7-14(2,3)8-20-13(23)21-12-6-10(15(17,18)19)4-5-11(12)16/h4-6,9,22H,7-8H2,1-3H3,(H2,20,21,23)
InChIKeyUIYCCUATKRMZLK-UHFFFAOYSA-N
XLogP3.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 111490713
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111479963
1-(5-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473854
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473086
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111474580) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is UIYCCUATKRMZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2O2/c1-9(22)7-14(2,3)8-20-13(23)21-12-6-10(15(17,18)19)4-5-11(12)16/h4-6,9,22H,7-8H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 336.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111474580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).