1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea

C13H17F3N2O3 — CID 110894379

IUPAC1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCCO)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)10-3-1-4-11(9-10)21-8-6-18-12(20)17-5-2-7-19/h1,3-4,9,19H,2,5-8H2,(H2,17,18,20)
InChIKeyOYXDAHSOEUGWAJ-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.77
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea

1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea (PubChem CID 110894379) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
PubChem CID110894379
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
SMILESO=C(NCCCO)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)10-3-1-4-11(9-10)21-8-6-18-12(20)17-5-2-7-19/h1,3-4,9,19H,2,5-8H2,(H2,17,18,20)
InChIKeyOYXDAHSOEUGWAJ-UHFFFAOYSA-N
XLogP1.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
3,5-dimethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350054
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
1-[3-(4-methoxyphenoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60580823
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea (CID 110894379) is 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea is O=C(NCCCO)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
The InChIKey is OYXDAHSOEUGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)10-3-1-4-11(9-10)21-8-6-18-12(20)17-5-2-7-19/h1,3-4,9,19H,2,5-8H2,(H2,17,18,20).
What are the key properties of 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea?
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea has a molecular weight of 306.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea is sourced from PubChem (CID 110894379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).