methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid

C18H18F3NO3 — CID 23198551

IUPACmethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18F3NO3/c1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21/h2-10,16H,11-12H2,1H3,(H,23,24)
InChIKeyLKJMYWDPIDULJM-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.83
Rot. Bonds6

About methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid

methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid (PubChem CID 23198551) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
PubChem CID23198551
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Namemethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18F3NO3/c1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21/h2-10,16H,11-12H2,1H3,(H,23,24)
InChIKeyLKJMYWDPIDULJM-UHFFFAOYSA-N
XLogP4.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The IUPAC name of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid (CID 23198551) is methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid.
What is the SMILES notation for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The canonical SMILES for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)O.
What is the InChIKey of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
The InChIKey is LKJMYWDPIDULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-22(17(23)24)12-11-16(13-5-3-2-4-6-13)25-15-9-7-14(8-10-15)18(19,20)21/h2-10,16H,11-12H2,1H3,(H,23,24).
What are the key properties of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid?
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid has a molecular weight of 353.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamic acid is sourced from PubChem (CID 23198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).