1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea

C13H17F3N2O2 — CID 47201851

IUPAC1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CCNC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-9(2)6-7-17-12(19)18-10-4-3-5-11(8-10)20-13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyQQLUBCSFNSNTIP-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.75
Rot. Bonds5

About 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea

1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 47201851) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID47201851
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CCNC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-9(2)6-7-17-12(19)18-10-4-3-5-11(8-10)20-13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19)
InChIKeyQQLUBCSFNSNTIP-UHFFFAOYSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbutyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 61062823
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutyl)urea
CID 47392400
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107838256
2-amino-4-methyl-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 24691365
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
1-(3-hydroxybutyl)-3-[3-(3-methylbutoxy)phenyl]urea
CID 111336903
1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
CID 95980213
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 47201851) is 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea is CC(C)CCNC(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is QQLUBCSFNSNTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-9(2)6-7-17-12(19)18-10-4-3-5-11(8-10)20-13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 290.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 47201851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).