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

C18H18BrF3N2O2 — CID 112808744

IUPAC1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O2/c1-12(14-4-6-15(19)7-5-14)24-17(25)23-10-13-2-8-16(9-3-13)26-11-18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25)
InChIKeyVVZNZMYQMSAIPP-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.95
Rot. Bonds6

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

1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (PubChem CID 112808744) has the molecular formula C18H18BrF3N2O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
PubChem CID112808744
Molecular FormulaC18H18BrF3N2O2
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O2/c1-12(14-4-6-15(19)7-5-14)24-17(25)23-10-13-2-8-16(9-3-13)26-11-18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25)
InChIKeyVVZNZMYQMSAIPP-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112816056
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866
1-[1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 42924542
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119303272
N-[4-[[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]methyl]phenyl]acetamide
CID 52502800
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517850
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
[4-[[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]methyl]phenyl]methanol
CID 110009803
4-(aminomethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide;hydrochloride
CID 119303259

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea (CID 112808744) is 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is CC(NC(=O)NCc1ccc(OCC(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
The InChIKey is VVZNZMYQMSAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2/c1-12(14-4-6-15(19)7-5-14)24-17(25)23-10-13-2-8-16(9-3-13)26-11-18(20,21)22/h2-9,12H,10-11H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea?
1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea has a molecular weight of 431.25 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea is sourced from PubChem (CID 112808744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).