1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea

C18H24F2N2O2 — CID 136552543

IUPAC1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea
SMILESCC1(C)OCCC1CNC(=O)NC1CC1(C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O2/c1-17(2)12(6-7-24-17)10-21-16(23)22-15-9-18(15,3)11-4-5-13(19)14(20)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyQTKRDRIMHNAQQV-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.11
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea

1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea (PubChem CID 136552543) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea
PubChem CID136552543
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea
SMILESCC1(C)OCCC1CNC(=O)NC1CC1(C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O2/c1-17(2)12(6-7-24-17)10-21-16(23)22-15-9-18(15,3)11-4-5-13(19)14(20)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyQTKRDRIMHNAQQV-UHFFFAOYSA-N
XLogP3.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea (CID 136552543) is 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea is CC1(C)OCCC1CNC(=O)NC1CC1(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea?
The InChIKey is QTKRDRIMHNAQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-17(2)12(6-7-24-17)10-21-16(23)22-15-9-18(15,3)11-4-5-13(19)14(20)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea?
1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea has a molecular weight of 338.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea is sourced from PubChem (CID 136552543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).