9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C27H23F6NO4 — CID 171887630

IUPAC9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23F6NO4/c28-26(29,30)20-10-5-11-21(27(31,32)33)23(20)24(36)22(35)12-13-34-25(37)38-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22,24,35-36H,12-14H2,(H,34,37)
InChIKeyXZWLGADPGJLZIT-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.05
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887630) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887630
Molecular FormulaC27H23F6NO4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23F6NO4/c28-26(29,30)20-10-5-11-21(27(31,32)33)23(20)24(36)22(35)12-13-34-25(37)38-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22,24,35-36H,12-14H2,(H,34,37)
InChIKeyXZWLGADPGJLZIT-UHFFFAOYSA-N
XLogP6.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.05
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-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887778
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887750
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171887038
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(2,2,2-trifluoroacetyl)phenyl]butyl]carbamate
CID 171887501
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886536
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]carbamate
CID 171887583

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171887630) is 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1c(C(F)(F)F)cccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is XZWLGADPGJLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO4/c28-26(29,30)20-10-5-11-21(27(31,32)33)23(20)24(36)22(35)12-13-34-25(37)38-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22,24,35-36H,12-14H2,(H,34,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2,6-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 539.47 g/mol, XLogP of 6.05, 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-bis(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).