1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

C20H23F3N2O2 — CID 112816056

IUPAC1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H23F3N2O2/c1-2-6-18(16-7-4-3-5-8-16)25-19(26)24-13-15-9-11-17(12-10-15)27-14-20(21,22)23/h3-5,7-12,18H,2,6,13-14H2,1H3,(H2,24,25,26)
InChIKeyPMVHPBPZJJIYIH-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.97
Rot. Bonds8

About 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 112816056) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID112816056
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H23F3N2O2/c1-2-6-18(16-7-4-3-5-8-16)25-19(26)24-13-15-9-11-17(12-10-15)27-14-20(21,22)23/h3-5,7-12,18H,2,6,13-14H2,1H3,(H2,24,25,26)
InChIKeyPMVHPBPZJJIYIH-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112808744
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-(2-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 30293543
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111618470
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 86876885
2-ethoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293453
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 78878567
2-(ethylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60718885
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
N-tert-butyl-2-[4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17155994

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 112816056) is 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is CCCC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is PMVHPBPZJJIYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-2-6-18(16-7-4-3-5-8-16)25-19(26)24-13-15-9-11-17(12-10-15)27-14-20(21,22)23/h3-5,7-12,18H,2,6,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 380.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 112816056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).