3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

C13H16ClFN2O2 — CID 111859145

IUPAC3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-17(7-12(18)8-2-3-8)13(19)16-9-4-5-10(14)11(15)6-9/h4-6,8,12,18H,2-3,7H2,1H3,(H,16,19)
InChIKeyMXVONRIHAQKXLC-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.71
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea

3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (PubChem CID 111859145) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
PubChem CID111859145
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-17(7-12(18)8-2-3-8)13(19)16-9-4-5-10(14)11(15)6-9/h4-6,8,12,18H,2-3,7H2,1H3,(H,16,19)
InChIKeyMXVONRIHAQKXLC-UHFFFAOYSA-N
XLogP2.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859060
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
3-(4-chloro-3-fluorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903939
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 111859076
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859229
3-(4-bromo-3-methoxyphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859315
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111859231
1-(2-cyclopropyl-2-hydroxyethyl)-3-(1-ethyl-6-oxo-3-pyridinyl)-1-methylurea
CID 111859174
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
3-[1-(2-chlorophenyl)pyrazol-4-yl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859281
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea (CID 111859145) is 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is CN(CC(O)C1CC1)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
The InChIKey is MXVONRIHAQKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-17(7-12(18)8-2-3-8)13(19)16-9-4-5-10(14)11(15)6-9/h4-6,8,12,18H,2-3,7H2,1H3,(H,16,19).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea?
3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea has a molecular weight of 286.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111859145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).