1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea

C19H18F6N2O4 — CID 2328695

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F6N2O4/c1-2-29-14-5-3-12(4-6-14)26-17(28)27-13-7-15(30-10-18(20,21)22)9-16(8-13)31-11-19(23,24)25/h3-9H,2,10-11H2,1H3,(H2,26,27,28)
InChIKeySGRDNVCTHUYPFW-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.61
Rot. Bonds8

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea (PubChem CID 2328695) has the molecular formula C19H18F6N2O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea
PubChem CID2328695
Molecular FormulaC19H18F6N2O4
Molecular Weight452.35 g/mol
Exact Mass452.12
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F6N2O4/c1-2-29-14-5-3-12(4-6-14)26-17(28)27-13-7-15(30-10-18(20,21)22)9-16(8-13)31-11-19(23,24)25/h3-9H,2,10-11H2,1H3,(H2,26,27,28)
InChIKeySGRDNVCTHUYPFW-UHFFFAOYSA-N
XLogP5.61
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluoro-3-(3-morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015206
[4-[(3-Phenoxyphenyl)carbamoylamino]phenyl] sulfamate
CID 70694602
1-(4-Ethoxyphenyl)-3-phenylurea
CID 295257
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2826098
1-(3-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25014777
[3-[5-(3-Phenoxyphenoxy)pentoxy]phenyl]thiourea
CID 44573673
N-(3,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 868164
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea
CID 2328694
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea
CID 3679708
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea
CID 5032760
N-(3,4-difluorophenyl)-N'-(2,4-dimethoxyphenyl)urea
CID 6465965
N-[3-(3-Methoxy-phenoxy)-phenyl]-butyramide
CID 9925874

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea (CID 2328695) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is SGRDNVCTHUYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O4/c1-2-29-14-5-3-12(4-6-14)26-17(28)27-13-7-15(30-10-18(20,21)22)9-16(8-13)31-11-19(23,24)25/h3-9H,2,10-11H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 452.35 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 2328695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).