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

C15H18ClFO — CID 146002823

IUPAC1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol
SMILESCCC(C)CC(C)(O)C#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFO/c1-4-11(2)10-15(3,18)8-7-12-5-6-14(17)13(16)9-12/h5-6,9,11,18H,4,10H2,1-3H3
InChIKeyJWBVAFSKNTUZMI-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.02
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol (PubChem CID 146002823) has the molecular formula C15H18ClFO and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol
PubChem CID146002823
Molecular FormulaC15H18ClFO
Molecular Weight268.76 g/mol
Exact Mass268.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol
SMILESCCC(C)CC(C)(O)C#Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClFO/c1-4-11(2)10-15(3,18)8-7-12-5-6-14(17)13(16)9-12/h5-6,9,11,18H,4,10H2,1-3H3
InChIKeyJWBVAFSKNTUZMI-UHFFFAOYSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.02
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

4-(4-Chlorophenyl)-2-methyl-3-butyn-2-ol
CID 11735713
4-(3-Chloro-2-fluorophenyl)-2-methylbut-3-YN-2-OL
CID 46739813
5-(3'-Chloro-4'-fluorophenyl)-4-pentyn-1-ol
CID 23049351
1-(3-Chlorophenyl)-2,2-difluoro-3-methylpentan-3-ol
CID 54009144
3-(3-Chloro-2-fluorophenyl)-2-propyne-1-ol
CID 59407710
3-(5-Chloro-2-fluorophenyl)-2-propyne-1-ol
CID 59407933
3-(3-Chloro-4-fluorophenyl)-2-propyne-1-ol
CID 59407957
4-(3-Chloro-4-fluorophenyl)butan-2-ol
CID 81155658
(3S)-3-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
CID 130313031
(3S)-3-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 132036715
3-(3-Chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 132036721
4-(4-Chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol
CID 134371116

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol (CID 146002823) is 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol is CCC(C)CC(C)(O)C#Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol?
The InChIKey is JWBVAFSKNTUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO/c1-4-11(2)10-15(3,18)8-7-12-5-6-14(17)13(16)9-12/h5-6,9,11,18H,4,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol?
1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol has a molecular weight of 268.76 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol is sourced from PubChem (CID 146002823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).