1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea

C15H21F3N2O2 — CID 111542860

IUPAC1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
SMILESCC(CCNC(=O)NCCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-11(6-8-20-14(22)19-7-3-9-21)12-4-2-5-13(10-12)15(16,17)18/h2,4-5,10-11,21H,3,6-9H2,1H3,(H2,19,20,22)
InChIKeyJVBRJCYIFGCFNX-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.88
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea

1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea (PubChem CID 111542860) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
PubChem CID111542860
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
SMILESCC(CCNC(=O)NCCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-11(6-8-20-14(22)19-7-3-9-21)12-4-2-5-13(10-12)15(16,17)18/h2,4-5,10-11,21H,3,6-9H2,1H3,(H2,19,20,22)
InChIKeyJVBRJCYIFGCFNX-UHFFFAOYSA-N
XLogP2.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.88
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

N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide
CID 96521766
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711707
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019920

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea (CID 111542860) is 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea is CC(CCNC(=O)NCCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea?
The InChIKey is JVBRJCYIFGCFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-11(6-8-20-14(22)19-7-3-9-21)12-4-2-5-13(10-12)15(16,17)18/h2,4-5,10-11,21H,3,6-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea?
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea is sourced from PubChem (CID 111542860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).