3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol

C18H18FNO — CID 79698941

IUPAC3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCc1ccc(N(C)Cc2cc(F)cc(C#CCO)c2)cc1
InChIInChI=1S/C18H18FNO/c1-14-5-7-18(8-6-14)20(2)13-16-10-15(4-3-9-21)11-17(19)12-16/h5-8,10-12,21H,9,13H2,1-2H3
InChIKeyDYRYSAKMFPDIPB-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.11
Rot. Bonds3

About 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79698941) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79698941
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCc1ccc(N(C)Cc2cc(F)cc(C#CCO)c2)cc1
InChIInChI=1S/C18H18FNO/c1-14-5-7-18(8-6-14)20(2)13-16-10-15(4-3-9-21)11-17(19)12-16/h5-8,10-12,21H,9,13H2,1-2H3
InChIKeyDYRYSAKMFPDIPB-UHFFFAOYSA-N
XLogP3.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79698941) is 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol is Cc1ccc(N(C)Cc2cc(F)cc(C#CCO)c2)cc1.
What is the InChIKey of 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is DYRYSAKMFPDIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-14-5-7-18(8-6-14)20(2)13-16-10-15(4-3-9-21)11-17(19)12-16/h5-8,10-12,21H,9,13H2,1-2H3.
What are the key properties of 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 283.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).