[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate

C18H18F3NO4 — CID 50923786

IUPAC[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccccc1OCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4/c1-22-17(23)26-16-6-3-2-5-15(16)25-12-4-11-24-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10H,4,11-12H2,1H3,(H,22,23)
InChIKeyNPWZTVWKWZHDCV-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.27
Rot. Bonds7

About [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate

[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate (PubChem CID 50923786) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
PubChem CID50923786
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccccc1OCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4/c1-22-17(23)26-16-6-3-2-5-15(16)25-12-4-11-24-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10H,4,11-12H2,1H3,(H,22,23)
InChIKeyNPWZTVWKWZHDCV-UHFFFAOYSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-tert-butylphenoxy)propoxy]-N-methylbenzamide
CID 52586623
(2-prop-2-enoxyphenyl) N-methylcarbamate
CID 19983
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N,N-dimethylcarbamate
CID 50924219
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
(4-docosoxyphenyl) N-methylcarbamate
CID 172715138
[4-[3-(N-methylanilino)propoxy]phenyl] N-methylcarbamate
CID 169013825
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 8510041
[4-(trifluoromethyl)phenyl] N-(methoxycarbonylamino)-N-(2-methoxyphenyl)carbamate
CID 67327744

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The IUPAC name of [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate (CID 50923786) is [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate.
What is the SMILES notation for [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The canonical SMILES for [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate is CNC(=O)Oc1ccccc1OCCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
The InChIKey is NPWZTVWKWZHDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-22-17(23)26-16-6-3-2-5-15(16)25-12-4-11-24-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10H,4,11-12H2,1H3,(H,22,23).
What are the key properties of [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate?
[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate has a molecular weight of 369.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate is sourced from PubChem (CID 50923786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).