[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate

C19H20F3NO3 — CID 46230998

IUPAC[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F3NO3/c1-2-3-11-25-16-9-7-14(8-10-16)13-23-18(24)26-17-6-4-5-15(12-17)19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyULJSSIFMAROIAL-UHFFFAOYSA-N
MW367.37 g/mol
LogP5.17
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate

[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate (PubChem CID 46230998) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate
PubChem CID46230998
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F3NO3/c1-2-3-11-25-16-9-7-14(8-10-16)13-23-18(24)26-17-6-4-5-15(12-17)19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyULJSSIFMAROIAL-UHFFFAOYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate (CID 46230998) is [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate is CCCCOc1ccc(CNC(=O)Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate?
The InChIKey is ULJSSIFMAROIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-2-3-11-25-16-9-7-14(8-10-16)13-23-18(24)26-17-6-4-5-15(12-17)19(20,21)22/h4-10,12H,2-3,11,13H2,1H3,(H,23,24).
What are the key properties of [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate?
[3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate has a molecular weight of 367.37 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] N-[(4-butoxyphenyl)methyl]carbamate is sourced from PubChem (CID 46230998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).