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

C22H19BrF3NO2 — CID 130276567

IUPAC[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@](C)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H19BrF3NO2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)27(20(28)29)21(2,22(24,25)26)16-10-12-17(23)13-11-16/h3-14H,1-2H3,(H,28,29)/t14-,21-/m0/s1
InChIKeyUQCFMYXWDNIWSX-QKKBWIMNSA-N
MW466.30 g/mol
LogP7.12
Rot. Bonds4

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

[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid (PubChem CID 130276567) has the molecular formula C22H19BrF3NO2 and a molecular weight of 466.30 g/mol. Its IUPAC name is [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
PubChem CID130276567
Molecular FormulaC22H19BrF3NO2
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
SMILESC[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@](C)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H19BrF3NO2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)27(20(28)29)21(2,22(24,25)26)16-10-12-17(23)13-11-16/h3-14H,1-2H3,(H,28,29)/t14-,21-/m0/s1
InChIKeyUQCFMYXWDNIWSX-QKKBWIMNSA-N
XLogP7.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The IUPAC name of [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid (CID 130276567) is [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The canonical SMILES for [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid is C[C@@H](c1cccc2ccccc12)N(C(=O)O)[C@@](C)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
The InChIKey is UQCFMYXWDNIWSX-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H19BrF3NO2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)27(20(28)29)21(2,22(24,25)26)16-10-12-17(23)13-11-16/h3-14H,1-2H3,(H,28,29)/t14-,21-/m0/s1.
What are the key properties of [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid?
[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid has a molecular weight of 466.30 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid is sourced from PubChem (CID 130276567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).