3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol

C14H18FNO — CID 107715435

IUPAC3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
SMILESC#CCC(CC)NC(C)c1ccc(O)cc1F
InChIInChI=1S/C14H18FNO/c1-4-6-11(5-2)16-10(3)13-8-7-12(17)9-14(13)15/h1,7-11,16-17H,5-6H2,2-3H3
InChIKeyJKRIDASQLQRITO-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.98
Rot. Bonds5

About 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol

3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol (PubChem CID 107715435) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
PubChem CID107715435
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
SMILESC#CCC(CC)NC(C)c1ccc(O)cc1F
InChIInChI=1S/C14H18FNO/c1-4-6-11(5-2)16-10(3)13-8-7-12(17)9-14(13)15/h1,7-11,16-17H,5-6H2,2-3H3
InChIKeyJKRIDASQLQRITO-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
CID 106225205
4-[1-[(4-ethylphenyl)methylamino]ethyl]-3-fluorophenol
CID 107715500
5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol
CID 104582819
4-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715286
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715306
4-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]-3-fluorophenol
CID 107715312
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol?
The IUPAC name of 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol (CID 107715435) is 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol is C#CCC(CC)NC(C)c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol?
The InChIKey is JKRIDASQLQRITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-4-6-11(5-2)16-10(3)13-8-7-12(17)9-14(13)15/h1,7-11,16-17H,5-6H2,2-3H3.
What are the key properties of 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol?
3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol has a molecular weight of 235.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol is sourced from PubChem (CID 107715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).