9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C26H23BrF3NO4 — CID 171887778

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23BrF3NO4/c27-22-10-9-15(13-21(22)26(28,29)30)24(33)23(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,23-24,32-33H,11-12,14H2,(H,31,34)
InChIKeyIMRDCZKRVAONFN-UHFFFAOYSA-N
MW550.37 g/mol
LogP5.79
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887778) has the molecular formula C26H23BrF3NO4 and a molecular weight of 550.37 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887778
Molecular FormulaC26H23BrF3NO4
Molecular Weight550.37 g/mol
Exact Mass549.08
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23BrF3NO4/c27-22-10-9-15(13-21(22)26(28,29)30)24(33)23(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,23-24,32-33H,11-12,14H2,(H,31,34)
InChIKeyIMRDCZKRVAONFN-UHFFFAOYSA-N
XLogP5.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.37
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-naphthalen-2-ylbutyl)carbamate
CID 171886819
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
CID 171887583
9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887514
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(2,2,2-trifluoroacetyl)phenyl]butyl]carbamate
CID 171887501
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887507
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887750
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]carbamate
CID 171887228

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171887778) is 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(Br)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is IMRDCZKRVAONFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3NO4/c27-22-10-9-15(13-21(22)26(28,29)30)24(33)23(32)11-12-31-25(34)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,23-24,32-33H,11-12,14H2,(H,31,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 550.37 g/mol, XLogP of 5.79, 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-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).