2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid

C27H20F3NO4 — CID 170461671

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20F3NO4/c28-27(29,30)18-13-12-17(23(15-18)25(32)33)7-5-6-14-31-26(34)35-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,8-13,15,24H,6,14,16H2,(H,31,34)(H,32,33)
InChIKeyRUWRHUGTUVDZPT-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.68
Rot. Bonds5

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 170461671) has the molecular formula C27H20F3NO4 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
PubChem CID170461671
Molecular FormulaC27H20F3NO4
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20F3NO4/c28-27(29,30)18-13-12-17(23(15-18)25(32)33)7-5-6-14-31-26(34)35-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,8-13,15,24H,6,14,16H2,(H,31,34)(H,32,33)
InChIKeyRUWRHUGTUVDZPT-UHFFFAOYSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461870
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461600
9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170461578
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid (CID 170461671) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid is O=C(NCCC#Cc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is RUWRHUGTUVDZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4/c28-27(29,30)18-13-12-17(23(15-18)25(32)33)7-5-6-14-31-26(34)35-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-4,8-13,15,24H,6,14,16H2,(H,31,34)(H,32,33).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 479.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170461671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).