5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid

C19H16ClF3O4 — CID 59492993

IUPAC5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C19H16ClF3O4/c20-15-10-11(27-8-4-3-7-16(24)25)9-14-17(15)12-5-1-2-6-13(12)18(14,26)19(21,22)23/h1-2,5-6,9-10,26H,3-4,7-8H2,(H,24,25)
InChIKeyNGDUTYCUMBDTPN-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.75
Rot. Bonds6

About 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid

5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid (PubChem CID 59492993) has the molecular formula C19H16ClF3O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
PubChem CID59492993
Molecular FormulaC19H16ClF3O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Name5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C19H16ClF3O4/c20-15-10-11(27-8-4-3-7-16(24)25)9-14-17(15)12-5-1-2-6-13(12)18(14,26)19(21,22)23/h1-2,5-6,9-10,26H,3-4,7-8H2,(H,24,25)
InChIKeyNGDUTYCUMBDTPN-UHFFFAOYSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The IUPAC name of 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid (CID 59492993) is 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The canonical SMILES for 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid is O=C(O)CCCCOc1cc(Cl)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The InChIKey is NGDUTYCUMBDTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O4/c20-15-10-11(27-8-4-3-7-16(24)25)9-14-17(15)12-5-1-2-6-13(12)18(14,26)19(21,22)23/h1-2,5-6,9-10,26H,3-4,7-8H2,(H,24,25).
What are the key properties of 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid has a molecular weight of 400.78 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid is sourced from PubChem (CID 59492993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).