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

C26H21BrF3NO3 — CID 170493387

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(OC(F)(F)F)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21BrF3NO3/c27-24-15-18(34-26(28,29)30)13-12-17(24)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/h1-5,7-13,15,23H,6,14,16H2,(H,31,32)
InChIKeyDIJJZPWDNAMBSQ-UHFFFAOYSA-N
MW532.36 g/mol
LogP7.29
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate (PubChem CID 170493387) has the molecular formula C26H21BrF3NO3 and a molecular weight of 532.36 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
PubChem CID170493387
Molecular FormulaC26H21BrF3NO3
Molecular Weight532.36 g/mol
Exact Mass531.07
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(OC(F)(F)F)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21BrF3NO3/c27-24-15-18(34-26(28,29)30)13-12-17(24)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/h1-5,7-13,15,23H,6,14,16H2,(H,31,32)
InChIKeyDIJJZPWDNAMBSQ-UHFFFAOYSA-N
XLogP7.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
CID 170493296
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-methoxyphenyl)but-3-enyl]carbamate
CID 170492355
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate (CID 170493387) is 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(OC(F)(F)F)cc1Br)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate?
The InChIKey is DIJJZPWDNAMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF3NO3/c27-24-15-18(34-26(28,29)30)13-12-17(24)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/h1-5,7-13,15,23H,6,14,16H2,(H,31,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate has a molecular weight of 532.36 g/mol, XLogP of 7.29, 7 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-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170493387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).