(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol

C13H16F3NO — CID 118988114

IUPAC(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol
SMILESC=CC[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h4-8,18H,1,9H2,2-3H3/t12-/m1/s1
InChIKeyRYLLLMVLNSVMAR-GFCCVEGCSA-N
MW259.27 g/mol
LogP3.08
Rot. Bonds4

About (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol

(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol (PubChem CID 118988114) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol
PubChem CID118988114
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol
SMILESC=CC[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h4-8,18H,1,9H2,2-3H3/t12-/m1/s1
InChIKeyRYLLLMVLNSVMAR-GFCCVEGCSA-N
XLogP3.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol?
The IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol (CID 118988114) is (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol?
The canonical SMILES for (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol is C=CC[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol?
The InChIKey is RYLLLMVLNSVMAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h4-8,18H,1,9H2,2-3H3/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol?
(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol has a molecular weight of 259.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropent-4-en-2-ol is sourced from PubChem (CID 118988114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).