1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

C9H6Cl2F4N2O2 — CID 174687505

IUPAC1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESO=C(NCl)Nc1ccc(OC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F4N2O2/c10-5-3-4(16-8(18)17-11)1-2-6(5)19-9(14,15)7(12)13/h1-3,7H,(H2,16,17,18)
InChIKeyBISMTIBVPRKLPQ-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.85
Rot. Bonds4

About 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (PubChem CID 174687505) has the molecular formula C9H6Cl2F4N2O2 and a molecular weight of 321.06 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
PubChem CID174687505
Molecular FormulaC9H6Cl2F4N2O2
Molecular Weight321.06 g/mol
Exact Mass319.97
IUPAC Name1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESO=C(NCl)Nc1ccc(OC(F)(F)C(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F4N2O2/c10-5-3-4(16-8(18)17-11)1-2-6(5)19-9(14,15)7(12)13/h1-3,7H,(H2,16,17,18)
InChIKeyBISMTIBVPRKLPQ-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
2,2,3,3-tetrafluoropropyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 795112
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
1-(4-aminooxy-3-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 90211641
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-cyclohexylurea
CID 17269947
cesium 3-(2,4-dichlorophenoxy)-2,2,3,3-tetrafluoropropanoate
CID 134828496
N-(3-chloro-4-hydroxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 113368357
N-(3-chloro-4-fluorophenyl)-2,2,3,3-tetrafluoropropanamide
CID 113250773

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The IUPAC name of 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (CID 174687505) is 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The canonical SMILES for 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is O=C(NCl)Nc1ccc(OC(F)(F)C(F)F)c(Cl)c1.
What is the InChIKey of 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The InChIKey is BISMTIBVPRKLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F4N2O2/c10-5-3-4(16-8(18)17-11)1-2-6(5)19-9(14,15)7(12)13/h1-3,7H,(H2,16,17,18).
What are the key properties of 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea has a molecular weight of 321.06 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is sourced from PubChem (CID 174687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).