1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol

C14H16ClFO — CID 114190163

IUPAC1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCC(C)(C)C#CCC(O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFO/c1-14(2,3)8-4-5-13(17)11-7-6-10(15)9-12(11)16/h6-7,9,13,17H,5H2,1-3H3
InChIKeyOSNZJPOQQZPBFN-UHFFFAOYSA-N
MW254.73 g/mol
LogP3.95
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol

1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol (PubChem CID 114190163) has the molecular formula C14H16ClFO and a molecular weight of 254.73 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
PubChem CID114190163
Molecular FormulaC14H16ClFO
Molecular Weight254.73 g/mol
Exact Mass254.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCC(C)(C)C#CCC(O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFO/c1-14(2,3)8-4-5-13(17)11-7-6-10(15)9-12(11)16/h6-7,9,13,17H,5H2,1-3H3
InChIKeyOSNZJPOQQZPBFN-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190717
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094
1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190565
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
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1-(4-chloro-2-fluorophenyl)-2-(4-methylphenyl)ethanol
CID 63016785
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-1-ol
CID 167001188
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 114867065
1-(4-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-1-ol
CID 116504660
(1R,3S)-3-amino-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236858
1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
CID 115780031
1-(4-chloro-2-fluorophenyl)-2-ethoxy-2-methylpropan-1-ol
CID 116713638

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol (CID 114190163) is 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol is CC(C)(C)C#CCC(O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The InChIKey is OSNZJPOQQZPBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO/c1-14(2,3)8-4-5-13(17)11-7-6-10(15)9-12(11)16/h6-7,9,13,17H,5H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol?
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol has a molecular weight of 254.73 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol is sourced from PubChem (CID 114190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).