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

C13H14F4N2O2 — CID 169150586

IUPAC1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESC=C(F)CCNC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O2/c1-9(14)5-6-18-12(20)19-8-10-3-2-4-11(7-10)21-13(15,16)17/h2-4,7H,1,5-6,8H2,(H2,18,19,20)
InChIKeyJZERZFBIKFJJHR-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.26
Rot. Bonds6

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

1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 169150586) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID169150586
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
SMILESC=C(F)CCNC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O2/c1-9(14)5-6-18-12(20)19-8-10-3-2-4-11(7-10)21-13(15,16)17/h2-4,7H,1,5-6,8H2,(H2,18,19,20)
InChIKeyJZERZFBIKFJJHR-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150581
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
1-cyclopent-2-en-1-yl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 138010552
2-(benzylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38260097
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea (CID 169150586) is 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is C=C(F)CCNC(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is JZERZFBIKFJJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c1-9(14)5-6-18-12(20)19-8-10-3-2-4-11(7-10)21-13(15,16)17/h2-4,7H,1,5-6,8H2,(H2,18,19,20).
What are the key properties of 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea?
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 306.26 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 169150586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).