[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate

C16H22F3NO4 — CID 135251199

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](COCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-3-4-9-20-15(21)24-14(16(17,18)19)11-23-10-12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyKIILVDOZUIYQBT-CQSZACIVSA-N
MW349.35 g/mol
LogP3.67
Rot. Bonds9

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate (PubChem CID 135251199) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate
PubChem CID135251199
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](COCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-3-4-9-20-15(21)24-14(16(17,18)19)11-23-10-12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyKIILVDOZUIYQBT-CQSZACIVSA-N
XLogP3.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.67
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

bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
CID 134305238
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237420
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126506289
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502893
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237235
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
CID 135242258
(2R)-2-[(4-methoxyphenyl)methoxymethyl]hexan-1-ol
CID 101173431
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
2,2-difluoro-4-[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]butan-1-ol
CID 102218533

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate (CID 135251199) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate is CCCCNC(=O)O[C@H](COCc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate?
The InChIKey is KIILVDOZUIYQBT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-3-4-9-20-15(21)24-14(16(17,18)19)11-23-10-12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate has a molecular weight of 349.35 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate is sourced from PubChem (CID 135251199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).