1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

C14H14F6N2O2 — CID 169150598

IUPAC1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NCc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H14F6N2O2/c1-9(13(15,16)17)5-6-21-12(23)22-8-10-3-2-4-11(7-10)24-14(18,19)20/h2-4,7H,1,5-6,8H2,(H2,21,22,23)
InChIKeyHRCPBZDDICKQHH-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.89
Rot. Bonds6

About 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (PubChem CID 169150598) has the molecular formula C14H14F6N2O2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.

Molecular Properties

Compound Name1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
PubChem CID169150598
Molecular FormulaC14H14F6N2O2
Molecular Weight356.27 g/mol
Exact Mass356.10
IUPAC Name1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NCc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H14F6N2O2/c1-9(13(15,16)17)5-6-21-12(23)22-8-10-3-2-4-11(7-10)24-14(18,19)20/h2-4,7H,1,5-6,8H2,(H2,21,22,23)
InChIKeyHRCPBZDDICKQHH-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150581
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
1-cyclopent-2-en-1-yl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 138010552
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
2-(benzylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38260097
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The IUPAC name of 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (CID 169150598) is 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.
What is the SMILES notation for 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The canonical SMILES for 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is C=C(CCNC(=O)NCc1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The InChIKey is HRCPBZDDICKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O2/c1-9(13(15,16)17)5-6-21-12(23)22-8-10-3-2-4-11(7-10)24-14(18,19)20/h2-4,7H,1,5-6,8H2,(H2,21,22,23).
What are the key properties of 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea has a molecular weight of 356.27 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is sourced from PubChem (CID 169150598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).