9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate

C25H22Br2FNO4 — CID 171887750

IUPAC9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1c(Br)cc(F)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22Br2FNO4/c26-20-11-14(28)12-21(27)23(20)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32)
InChIKeyQUXWLYUPSUXGMN-UHFFFAOYSA-N
MW579.26 g/mol
LogP5.67
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887750) has the molecular formula C25H22Br2FNO4 and a molecular weight of 579.26 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887750
Molecular FormulaC25H22Br2FNO4
Molecular Weight579.26 g/mol
Exact Mass576.99
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1c(Br)cc(F)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22Br2FNO4/c26-20-11-14(28)12-21(27)23(20)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32)
InChIKeyQUXWLYUPSUXGMN-UHFFFAOYSA-N
XLogP5.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.26
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887630
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
9H-fluoren-9-ylmethyl N-[3-(2,4-dibromo-6-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170835289
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-fluoro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886279
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171887750) is 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1c(Br)cc(F)cc1Br)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is QUXWLYUPSUXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2FNO4/c26-20-11-14(28)12-21(27)23(20)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 579.26 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).