3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H19BrF3NO4 — CID 170882375

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19BrF3NO4/c26-16-10-14(9-15(12-16)25(27,28)29)11-22(23(31)32)30-24(33)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,30,33)(H,31,32)
InChIKeyDSZNSQAZDBYRBV-UHFFFAOYSA-N
MW534.33 g/mol
LogP6.00
Rot. Bonds6

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882375) has the molecular formula C25H19BrF3NO4 and a molecular weight of 534.33 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882375
Molecular FormulaC25H19BrF3NO4
Molecular Weight534.33 g/mol
Exact Mass533.04
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19BrF3NO4/c26-16-10-14(9-15(12-16)25(27,28)29)11-22(23(31)32)30-24(33)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,30,33)(H,31,32)
InChIKeyDSZNSQAZDBYRBV-UHFFFAOYSA-N
XLogP6.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.33
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 132583427
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170882624
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882375) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(Br)cc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is DSZNSQAZDBYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3NO4/c26-16-10-14(9-15(12-16)25(27,28)29)11-22(23(31)32)30-24(33)34-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,30,33)(H,31,32).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 534.33 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).