1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea

C12H16F2N2O3 — CID 110923302

IUPAC1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea
SMILESCc1ccc(NC(=O)NCCO)cc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-8-2-3-9(16-12(18)15-4-5-17)6-10(8)19-7-11(13)14/h2-3,6,11,17H,4-5,7H2,1H3,(H2,15,16,18)
InChIKeyBQMJHXRAICHSRK-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.75
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea

1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea (PubChem CID 110923302) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea
PubChem CID110923302
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea
SMILESCc1ccc(NC(=O)NCCO)cc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-8-2-3-9(16-12(18)15-4-5-17)6-10(8)19-7-11(13)14/h2-3,6,11,17H,4-5,7H2,1H3,(H2,15,16,18)
InChIKeyBQMJHXRAICHSRK-UHFFFAOYSA-N
XLogP1.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976913
2-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 122157649
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-2-(methylamino)acetamide;hydrochloride
CID 119768192
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119768220
2-amino-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-methylpentanamide;hydrochloride
CID 119768212
7-amino-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]heptanamide
CID 119768175
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]piperidine-4-carboxamide
CID 119314646
1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95326792
(2S,4S)-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-2-methylpiperidine-4-carboxamide
CID 120630165
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215
(2S)-2-[3-(2,2-difluoroethoxy)-4-methylanilino]-N-(ethylcarbamoyl)propanamide
CID 94818789
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-4-methoxypiperidine-4-carboxamide
CID 119768211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea (CID 110923302) is 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea is Cc1ccc(NC(=O)NCCO)cc1OCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is BQMJHXRAICHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-8-2-3-9(16-12(18)15-4-5-17)6-10(8)19-7-11(13)14/h2-3,6,11,17H,4-5,7H2,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea?
1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 274.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 110923302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).