9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C25H21BrF3NO4 — CID 170835428

IUPAC9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(C(F)(F)F)ccc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21BrF3NO4/c26-21-10-9-14(25(27,28)29)11-19(21)23(32)22(31)12-30-24(33)34-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22-23,31-32H,12-13H2,(H,30,33)
InChIKeyXQRVHNMKVVLOKY-UHFFFAOYSA-N
MW536.34 g/mol
LogP5.40
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170835428) has the molecular formula C25H21BrF3NO4 and a molecular weight of 536.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID170835428
Molecular FormulaC25H21BrF3NO4
Molecular Weight536.34 g/mol
Exact Mass535.06
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cc(C(F)(F)F)ccc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21BrF3NO4/c26-21-10-9-14(25(27,28)29)11-19(21)23(32)22(31)12-30-24(33)34-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22-23,31-32H,12-13H2,(H,30,33)
InChIKeyXQRVHNMKVVLOKY-UHFFFAOYSA-N
XLogP5.40
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.34
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propyl]carbamate
CID 170834869
9H-fluoren-9-ylmethyl N-[3-(3,5-dibromo-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170835406
9H-fluoren-9-ylmethyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170835049
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(3-chloro-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833747
9H-fluoren-9-ylmethyl N-[3-(2,4-dibromo-6-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170835289
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl]carbamate
CID 170835026
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 170835428) is 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cc(C(F)(F)F)ccc1Br)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is XQRVHNMKVVLOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF3NO4/c26-21-10-9-14(25(27,28)29)11-19(21)23(32)22(31)12-30-24(33)34-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22-23,31-32H,12-13H2,(H,30,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 536.34 g/mol, XLogP of 5.40, 6 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-[3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170835428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).