(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol

C13H14F3NO — CID 118988127

IUPAC(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol
SMILESC=C=C[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-9,18H,1H2,2-3H3/t12-/m1/s1
InChIKeyMAFQCWCCZDGDLW-GFCCVEGCSA-N
MW257.25 g/mol
LogP2.84
Rot. Bonds3

About (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol

(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol (PubChem CID 118988127) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol
PubChem CID118988127
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol
SMILESC=C=C[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-9,18H,1H2,2-3H3/t12-/m1/s1
InChIKeyMAFQCWCCZDGDLW-GFCCVEGCSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol?
The IUPAC name of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol (CID 118988127) is (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol?
The canonical SMILES for (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol is C=C=C[C@@](O)(c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol?
The InChIKey is MAFQCWCCZDGDLW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-4-9-12(18,13(14,15)16)10-5-7-11(8-6-10)17(2)3/h5-9,18H,1H2,2-3H3/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol?
(2R)-2-[4-(dimethylamino)phenyl]-1,1,1-trifluoropenta-3,4-dien-2-ol has a molecular weight of 257.25 g/mol, XLogP of 2.84, 3 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-trifluoropenta-3,4-dien-2-ol is sourced from PubChem (CID 118988127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).