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

C21H17BrF3NO2 — CID 130274725

IUPAC[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@H](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)/t13-,19-/m0/s1
InChIKeyFOIPQICZAXKWNZ-DJJJIMSYSA-N
MW452.27 g/mol
LogP6.95
Rot. Bonds4

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

[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid (PubChem CID 130274725) has the molecular formula C21H17BrF3NO2 and a molecular weight of 452.27 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
PubChem CID130274725
Molecular FormulaC21H17BrF3NO2
Molecular Weight452.27 g/mol
Exact Mass451.04
IUPAC Name[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@H](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)/t13-,19-/m0/s1
InChIKeyFOIPQICZAXKWNZ-DJJJIMSYSA-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 [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid (CID 130274725) is [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid is C[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The InChIKey is FOIPQICZAXKWNZ-DJJJIMSYSA-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)/t13-,19-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-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 [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid is sourced from PubChem (CID 130274725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).