3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea

C15H18F6N2O — CID 127585442

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-3-5-23(6-4-2)13(24)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,3-6H2,1-2H3,(H,22,24)
InChIKeyXDHBVEKYKAXUTE-UHFFFAOYSA-N
MW356.31 g/mol
LogP5.38
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea

3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea (PubChem CID 127585442) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
PubChem CID127585442
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-3-5-23(6-4-2)13(24)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,3-6H2,1-2H3,(H,22,24)
InChIKeyXDHBVEKYKAXUTE-UHFFFAOYSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
CID 61349730
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42770425
N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
CID 108524560
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3396916
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4211008
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
3-(4-aminophenyl)-1,1-dipropylurea
CID 43468918
3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropylurea
CID 3593543
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea (CID 127585442) is 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea?
The InChIKey is XDHBVEKYKAXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-3-5-23(6-4-2)13(24)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,3-6H2,1-2H3,(H,22,24).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea?
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea has a molecular weight of 356.31 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea is sourced from PubChem (CID 127585442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).