4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol

C20H22FNO — CID 68865611

IUPAC4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCCN(Cc1cc(C#CC(C)(C)O)ccc1F)c1ccccc1
InChIInChI=1S/C20H22FNO/c1-4-22(18-8-6-5-7-9-18)15-17-14-16(10-11-19(17)21)12-13-20(2,3)23/h5-11,14,23H,4,15H2,1-3H3
InChIKeyJNHMWOVZTWNCGH-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.97
Rot. Bonds4

About 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol

4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 68865611) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID68865611
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCCN(Cc1cc(C#CC(C)(C)O)ccc1F)c1ccccc1
InChIInChI=1S/C20H22FNO/c1-4-22(18-8-6-5-7-9-18)15-17-14-16(10-11-19(17)21)12-13-20(2,3)23/h5-11,14,23H,4,15H2,1-3H3
InChIKeyJNHMWOVZTWNCGH-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(N-ethylanilino)methyl]-4-fluorophenol
CID 102978616
2-[(N-ethylanilino)methyl]-6-fluorophenol
CID 112616054
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
[5-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]methylcarbamic acid
CID 139822441
2,4-dichloro-6-[(N-ethylanilino)methyl]phenol
CID 82974543
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
N,N-diethylaniline
CID 7061
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
CID 114481703
[2-chloro-4-[ethyl-[(2-fluorophenyl)methyl]amino]phenyl]methanol
CID 155811634

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 68865611) is 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is CCN(Cc1cc(C#CC(C)(C)O)ccc1F)c1ccccc1.
What is the InChIKey of 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is JNHMWOVZTWNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-4-22(18-8-6-5-7-9-18)15-17-14-16(10-11-19(17)21)12-13-20(2,3)23/h5-11,14,23H,4,15H2,1-3H3.
What are the key properties of 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 311.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(N-ethylanilino)methyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 68865611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).