4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine

C15H22FNO2 — CID 158274515

IUPAC4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine
SMILESCCCCC(O)(C#CCO)c1ccc(F)cc1.CN
InChIInChI=1S/C14H17FO2.CH5N/c1-2-3-9-14(17,10-4-11-16)12-5-7-13(15)8-6-12;1-2/h5-8,16-17H,2-3,9,11H2,1H3;2H2,1H3
InChIKeyGJLFAWMXWAJSPT-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.77
Rot. Bonds4

About 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine

4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine (PubChem CID 158274515) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine.

Molecular Properties

Compound Name4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine
PubChem CID158274515
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine
SMILESCCCCC(O)(C#CCO)c1ccc(F)cc1.CN
InChIInChI=1S/C14H17FO2.CH5N/c1-2-3-9-14(17,10-4-11-16)12-5-7-13(15)8-6-12;1-2/h5-8,16-17H,2-3,9,11H2,1H3;2H2,1H3
InChIKeyGJLFAWMXWAJSPT-UHFFFAOYSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenylundec-6-yn-5-ol
CID 172639655
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
CID 106490980
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
4-(4-fluorophenyl)-8,8-dimethylnonan-4-ol
CID 130315613
(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
CID 92529620
2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
[(1S)-1-(4-fluorophenyl)-1-hydroxybutyl] carbamate
CID 175517049
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
1-(1,1-difluoropentylsulfinyl)-4-fluorobenzene
CID 150861897
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607
2-(4-fluorophenyl)propan-2-ol
CID 637733
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine?
The IUPAC name of 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine (CID 158274515) is 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine.
What is the SMILES notation for 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine?
The canonical SMILES for 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine is CCCCC(O)(C#CCO)c1ccc(F)cc1.CN.
What is the InChIKey of 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine?
The InChIKey is GJLFAWMXWAJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2.CH5N/c1-2-3-9-14(17,10-4-11-16)12-5-7-13(15)8-6-12;1-2/h5-8,16-17H,2-3,9,11H2,1H3;2H2,1H3.
What are the key properties of 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine?
4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine has a molecular weight of 267.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)oct-2-yne-1,4-diol;methanamine is sourced from PubChem (CID 158274515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).