1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea

C12H15F3N2O — CID 47132828

IUPAC1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
SMILESCCC(CC)NC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O/c1-3-7(4-2)16-12(18)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyKPDPRMYRZSJEKN-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.41
Rot. Bonds4

About 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea

1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea (PubChem CID 47132828) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
PubChem CID47132828
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
SMILESCCC(CC)NC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2O/c1-3-7(4-2)16-12(18)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyKPDPRMYRZSJEKN-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
CID 111452632
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
N'-propan-2-yl-N-(2,3,4-trifluorophenyl)oxamide
CID 47224066
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
2-oxo-2-(2-propanoylhydrazinyl)-N-(2,3,4-trifluorophenyl)acetamide
CID 86792649

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea (CID 47132828) is 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea is CCC(CC)NC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is KPDPRMYRZSJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-3-7(4-2)16-12(18)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea?
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 260.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 47132828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).