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

C16H23F3N2O2 — CID 111337389

IUPAC1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCC(O)CCNC(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O2/c1-11(22)7-8-20-14(23)21-10-15(2,3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11,22H,7-8,10H2,1-3H3,(H2,20,21,23)
InChIKeyLQJPZMCXBOUFSA-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.05
Rot. Bonds6

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

1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea (PubChem CID 111337389) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea
PubChem CID111337389
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea
SMILESCC(O)CCNC(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O2/c1-11(22)7-8-20-14(23)21-10-15(2,3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11,22H,7-8,10H2,1-3H3,(H2,20,21,23)
InChIKeyLQJPZMCXBOUFSA-UHFFFAOYSA-N
XLogP3.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
2-methyl-3-(methylamino)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]propanamide;hydrochloride
CID 119771425
(2S)-2-acetamido-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 95285499
(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95334304
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119316502
3-amino-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119771428
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336804
3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122011306
4-[[4-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 66329465
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide;hydrochloride
CID 119316501
N-(3-hydroxybutyl)-4-methyl-4-phenylpentanamide
CID 109379708

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea (CID 111337389) is 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea is CC(O)CCNC(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea?
The InChIKey is LQJPZMCXBOUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-11(22)7-8-20-14(23)21-10-15(2,3)12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11,22H,7-8,10H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea?
1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea has a molecular weight of 332.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea is sourced from PubChem (CID 111337389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).