[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid

C19H17ClF5NO3 — CID 22262290

IUPAC[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(CC(F)(F)C(F)(F)F)cc1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClF5NO3/c20-14-3-1-2-13(9-14)16(27)15(26-17(28)29)8-11-4-6-12(7-5-11)10-18(21,22)19(23,24)25/h1-7,9,15-16,26-27H,8,10H2,(H,28,29)
InChIKeyKQTPBZDYSLZHGH-UHFFFAOYSA-N
MW437.79 g/mol
LogP4.99
Rot. Bonds7

About [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid

[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 22262290) has the molecular formula C19H17ClF5NO3 and a molecular weight of 437.79 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid
PubChem CID22262290
Molecular FormulaC19H17ClF5NO3
Molecular Weight437.79 g/mol
Exact Mass437.08
IUPAC Name[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(CC(F)(F)C(F)(F)F)cc1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClF5NO3/c20-14-3-1-2-13(9-14)16(27)15(26-17(28)29)8-11-4-6-12(7-5-11)10-18(21,22)19(23,24)25/h1-7,9,15-16,26-27H,8,10H2,(H,28,29)
InChIKeyKQTPBZDYSLZHGH-UHFFFAOYSA-N
XLogP4.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.79
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid (CID 22262290) is [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid is O=C(O)NC(Cc1ccc(CC(F)(F)C(F)(F)F)cc1)C(O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid?
The InChIKey is KQTPBZDYSLZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF5NO3/c20-14-3-1-2-13(9-14)16(27)15(26-17(28)29)8-11-4-6-12(7-5-11)10-18(21,22)19(23,24)25/h1-7,9,15-16,26-27H,8,10H2,(H,28,29).
What are the key properties of [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid?
[1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 437.79 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 22262290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).