[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid

C21H17BrF3NO2 — CID 137351355

IUPAC[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid
SMILESCC(c1cccc2ccccc12)N(C(=O)O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C21H17BrF3NO2/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)26(20(27)28)19(21(23,24)25)15-9-11-16(22)12-10-15/h2-13,19H,1H3,(H,27,28)
InChIKeyFOIPQICZAXKWNZ-UHFFFAOYSA-N
MW452.27 g/mol
LogP6.95
Rot. Bonds4

About [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid

[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid (PubChem CID 137351355) has the molecular formula C21H17BrF3NO2 and a molecular weight of 452.27 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid
PubChem CID137351355
Molecular FormulaC21H17BrF3NO2
Molecular Weight452.27 g/mol
Exact Mass451.04
IUPAC Name[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid
SMILESCC(c1cccc2ccccc12)N(C(=O)O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C21H17BrF3NO2/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)26(20(27)28)19(21(23,24)25)15-9-11-16(22)12-10-15/h2-13,19H,1H3,(H,27,28)
InChIKeyFOIPQICZAXKWNZ-UHFFFAOYSA-N
XLogP6.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid?
The IUPAC name of [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid (CID 137351355) is [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid.
What is the SMILES notation for [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid?
The canonical SMILES for [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid is CC(c1cccc2ccccc12)N(C(=O)O)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid?
The InChIKey is FOIPQICZAXKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO2/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)26(20(27)28)19(21(23,24)25)15-9-11-16(22)12-10-15/h2-13,19H,1H3,(H,27,28).
What are the key properties of [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid?
[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid has a molecular weight of 452.27 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid is sourced from PubChem (CID 137351355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).