3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea

C14H19ClF2N2O3 — CID 111790548

IUPAC3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF2N2O3/c1-4-19(8-14(2,3)21)13(20)18-9-5-6-11(10(15)7-9)22-12(16)17/h5-7,12,21H,4,8H2,1-3H3,(H,18,20)
InChIKeyNQFGVGHHQIOANY-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.57
Rot. Bonds6

About 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea

3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea (PubChem CID 111790548) has the molecular formula C14H19ClF2N2O3 and a molecular weight of 336.77 g/mol. Its IUPAC name is 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
PubChem CID111790548
Molecular FormulaC14H19ClF2N2O3
Molecular Weight336.77 g/mol
Exact Mass336.11
IUPAC Name3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF2N2O3/c1-4-19(8-14(2,3)21)13(20)18-9-5-6-11(10(15)7-9)22-12(16)17/h5-7,12,21H,4,8H2,1-3H3,(H,18,20)
InChIKeyNQFGVGHHQIOANY-UHFFFAOYSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-3-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 75451514
2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-methylbutanamide
CID 79806067
3-[2-(difluoromethoxy)-6-methylphenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790691
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
3-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119676740
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
5-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 79377238
(2S,3S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61260000
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]pentanamide
CID 107569326
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]hexanamide
CID 103830934

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea (CID 111790548) is 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea is CCN(CC(C)(C)O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is NQFGVGHHQIOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2O3/c1-4-19(8-14(2,3)21)13(20)18-9-5-6-11(10(15)7-9)22-12(16)17/h5-7,12,21H,4,8H2,1-3H3,(H,18,20).
What are the key properties of 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea?
3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 336.77 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 111790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).