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

C27H22F3NO3 — CID 170461600

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO3/c1-33-20-15-18(14-19(16-20)27(28,29)30)8-6-7-13-31-26(32)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,31,32)
InChIKeyAVNOUXSSPLYPBW-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.99
Rot. Bonds5

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

9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170461600) has the molecular formula C27H22F3NO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170461600
Molecular FormulaC27H22F3NO3
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO3/c1-33-20-15-18(14-19(16-20)27(28,29)30)8-6-7-13-31-26(32)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,31,32)
InChIKeyAVNOUXSSPLYPBW-UHFFFAOYSA-N
XLogP5.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
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
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461315
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
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
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887507
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-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170461600) is 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is COc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is AVNOUXSSPLYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3/c1-33-20-15-18(14-19(16-20)27(28,29)30)8-6-7-13-31-26(32)34-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,31,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 465.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).