1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate

C21H24F3NO3 — CID 10982144

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H24F3NO3/c1-2-18(15-27-19-12-6-11-17(14-19)21(22,23)24)28-20(26)25-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14,18H,2,7,10,13,15H2,1H3,(H,25,26)
InChIKeyCCNDEPSAKXOPFY-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.22
Rot. Bonds9

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate (PubChem CID 10982144) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate
PubChem CID10982144
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H24F3NO3/c1-2-18(15-27-19-12-6-11-17(14-19)21(22,23)24)28-20(26)25-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14,18H,2,7,10,13,15H2,1H3,(H,25,26)
InChIKeyCCNDEPSAKXOPFY-UHFFFAOYSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-methoxyphenyl N-phenethylcarbamate
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4-Benzyloxyphenyl-n-butylcarbamate
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1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
CID 11003436
Cyclohexyl-carbamic acid 3-pentyl-phenyl ester
CID 11140803
Cyclohexyl-carbamic acid 3''''-fluoro-biphenyl-3-yl ester
CID 11174440
Cyclohexyl-carbamic acid 4''''-fluoro-biphenyl-3-yl ester
CID 11347517

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate (CID 10982144) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate is CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate?
The InChIKey is CCNDEPSAKXOPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-2-18(15-27-19-12-6-11-17(14-19)21(22,23)24)28-20(26)25-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14,18H,2,7,10,13,15H2,1H3,(H,25,26).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate has a molecular weight of 395.42 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 10982144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).