9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C26H19BrF3NO2 — CID 170461870

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H19BrF3NO2/c27-18-13-12-17(24(15-18)26(28,29)30)7-5-6-14-31-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,32)
InChIKeyPGVRLNZAIYQEHF-UHFFFAOYSA-N
MW514.34 g/mol
LogP6.75
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170461870) has the molecular formula C26H19BrF3NO2 and a molecular weight of 514.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170461870
Molecular FormulaC26H19BrF3NO2
Molecular Weight514.34 g/mol
Exact Mass513.06
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H19BrF3NO2/c27-18-13-12-17(24(15-18)26(28,29)30)7-5-6-14-31-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,32)
InChIKeyPGVRLNZAIYQEHF-UHFFFAOYSA-N
XLogP6.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
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
9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170461578
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170461870) is 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Br)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is PGVRLNZAIYQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF3NO2/c27-18-13-12-17(24(15-18)26(28,29)30)7-5-6-14-31-25(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,31,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 514.34 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).