[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate

C26H26BrNO2 — CID 70139852

IUPAC[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate
SMILESO=C(NCCc1ccccc1)OC1(CCCCBr)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO2/c27-18-9-8-17-26(30-25(29)28-19-16-20-10-2-1-3-11-20)23-14-6-4-12-21(23)22-13-5-7-15-24(22)26/h1-7,10-15H,8-9,16-19H2,(H,28,29)
InChIKeyMOSJUMZMQKQCPT-UHFFFAOYSA-N
MW464.40 g/mol
LogP6.44
Rot. Bonds8

About [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate

[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate (PubChem CID 70139852) has the molecular formula C26H26BrNO2 and a molecular weight of 464.40 g/mol. Its IUPAC name is [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate
PubChem CID70139852
Molecular FormulaC26H26BrNO2
Molecular Weight464.40 g/mol
Exact Mass463.11
IUPAC Name[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate
SMILESO=C(NCCc1ccccc1)OC1(CCCCBr)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO2/c27-18-9-8-17-26(30-25(29)28-19-16-20-10-2-1-3-11-20)23-14-6-4-12-21(23)22-13-5-7-15-24(22)26/h1-7,10-15H,8-9,16-19H2,(H,28,29)
InChIKeyMOSJUMZMQKQCPT-UHFFFAOYSA-N
XLogP6.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-(8-bromooctyl)carbamate
CID 86200547
phenyl N-(2-phenylethyl)carbamate
CID 12632743
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
2-phenylethylcarbamoyl phenylmethanesulfonate
CID 174927101
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-benzyl-9-(3-phenylpropyl)fluorene-9-carboxamide
CID 18409342
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
CID 22636275
phenyl N-(3-bromopropyl)carbamate
CID 142499000
(2E,4E)-8-bromo-N-(2-phenylethyl)octa-2,4-dienamide
CID 166438872
prop-2-enyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 155534232
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856

Frequently Asked Questions

What is the IUPAC name of [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate?
The IUPAC name of [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate (CID 70139852) is [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate.
What is the SMILES notation for [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate?
The canonical SMILES for [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate is O=C(NCCc1ccccc1)OC1(CCCCBr)c2ccccc2-c2ccccc21.
What is the InChIKey of [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate?
The InChIKey is MOSJUMZMQKQCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2/c27-18-9-8-17-26(30-25(29)28-19-16-20-10-2-1-3-11-20)23-14-6-4-12-21(23)22-13-5-7-15-24(22)26/h1-7,10-15H,8-9,16-19H2,(H,28,29).
What are the key properties of [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate?
[9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate has a molecular weight of 464.40 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-bromobutyl)fluoren-9-yl] N-(2-phenylethyl)carbamate is sourced from PubChem (CID 70139852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).