1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea

C14H18F3N3O — CID 61315173

IUPAC1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCNC1CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-4-1-2-5-12(11)20-13(21)19-9-3-8-18-10-6-7-10/h1-2,4-5,10,18H,3,6-9H2,(H2,19,20,21)
InChIKeyYVUNEQFENRLWTG-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 61315173) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID61315173
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCNC1CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)11-4-1-2-5-12(11)20-13(21)19-9-3-8-18-10-6-7-10/h1-2,4-5,10,18H,3,6-9H2,(H2,19,20,21)
InChIKeyYVUNEQFENRLWTG-UHFFFAOYSA-N
XLogP2.97
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentyloxypropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 49110487
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
1-[2-(cyclopropylamino)ethyl]-3-(2-fluorophenyl)urea
CID 62663672
2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid
CID 63722452
2-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005582
1-[(3-hydroxycyclobutyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 66004158
N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
CID 106584745
1-[3-(1H-pyrazol-5-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 99799726
1-(4-oxocyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314248
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119099354
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 61315173) is 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCCNC1CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YVUNEQFENRLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)11-4-1-2-5-12(11)20-13(21)19-9-3-8-18-10-6-7-10/h1-2,4-5,10,18H,3,6-9H2,(H2,19,20,21).
What are the key properties of 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 301.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61315173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).