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

C17H14F6N2O4 — CID 154841148

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O4/c18-16(19,20)8-28-13-5-11(6-14(7-13)29-9-17(21,22)23)25-15(27)24-10-1-3-12(26)4-2-10/h1-7,26H,8-9H2,(H2,24,25,27)
InChIKeyAPYGTCDHDRFTGZ-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.92
Rot. Bonds6

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

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea (PubChem CID 154841148) has the molecular formula C17H14F6N2O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
PubChem CID154841148
Molecular FormulaC17H14F6N2O4
Molecular Weight424.30 g/mol
Exact Mass424.09
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
SMILESO=C(Nc1ccc(O)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O4/c18-16(19,20)8-28-13-5-11(6-14(7-13)29-9-17(21,22)23)25-15(27)24-10-1-3-12(26)4-2-10/h1-7,26H,8-9H2,(H2,24,25,27)
InChIKeyAPYGTCDHDRFTGZ-UHFFFAOYSA-N
XLogP4.92
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea
CID 154837038
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
CID 167812027
1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
CID 154851873
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437572
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17349172
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71496036
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxyphenyl)urea
CID 99787005
4-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075157
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea (CID 154841148) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea is O=C(Nc1ccc(O)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea?
The InChIKey is APYGTCDHDRFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O4/c18-16(19,20)8-28-13-5-11(6-14(7-13)29-9-17(21,22)23)25-15(27)24-10-1-3-12(26)4-2-10/h1-7,26H,8-9H2,(H2,24,25,27).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea has a molecular weight of 424.30 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 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-hydroxyphenyl)urea is sourced from PubChem (CID 154841148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).