1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea

C13H15ClF2N2O3 — CID 75451511

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H15ClF2N2O3/c14-10-4-3-8(6-11(10)21-12(15)16)18-13(19)17-7-9-2-1-5-20-9/h3-4,6,9,12H,1-2,5,7H2,(H2,17,18,19)
InChIKeyKPDKUUDDRCFMLC-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea

1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 75451511) has the molecular formula C13H15ClF2N2O3 and a molecular weight of 320.72 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID75451511
Molecular FormulaC13H15ClF2N2O3
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H15ClF2N2O3/c14-10-4-3-8(6-11(10)21-12(15)16)18-13(19)17-7-9-2-1-5-20-9/h3-4,6,9,12H,1-2,5,7H2,(H2,17,18,19)
InChIKeyKPDKUUDDRCFMLC-UHFFFAOYSA-N
XLogP3.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94156226
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 100674947
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95185510
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
5-chloro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]furan-2-carboxamide
CID 46537419

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea (CID 75451511) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)Nc1ccc(Cl)c(OC(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is KPDKUUDDRCFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O3/c14-10-4-3-8(6-11(10)21-12(15)16)18-13(19)17-7-9-2-1-5-20-9/h3-4,6,9,12H,1-2,5,7H2,(H2,17,18,19).
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea?
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 320.72 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 75451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).