9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C27H19F6NO2 — CID 170461722

IUPAC9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H19F6NO2/c28-26(29,30)18-13-17(14-19(15-18)27(31,32)33)7-5-6-12-34-25(35)36-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24H,6,12,16H2,(H,34,35)
InChIKeyRDPOJBVRVYGAJB-UHFFFAOYSA-N
MW503.44 g/mol
LogP7.00
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170461722) has the molecular formula C27H19F6NO2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170461722
Molecular FormulaC27H19F6NO2
Molecular Weight503.44 g/mol
Exact Mass503.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H19F6NO2/c28-26(29,30)18-13-17(14-19(15-18)27(31,32)33)7-5-6-12-34-25(35)36-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24H,6,12,16H2,(H,34,35)
InChIKeyRDPOJBVRVYGAJB-UHFFFAOYSA-N
XLogP7.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 57.00
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-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315
9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461600
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170461722) is 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is RDPOJBVRVYGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO2/c28-26(29,30)18-13-17(14-19(15-18)27(31,32)33)7-5-6-12-34-25(35)36-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24H,6,12,16H2,(H,34,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 503.44 g/mol, XLogP of 7.00, 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-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).