1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol

C12H15Cl2FO2 — CID 164893100

IUPAC1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol
SMILESCCCCOc1ccc(C(O)C(Cl)Cl)cc1F
InChIInChI=1S/C12H15Cl2FO2/c1-2-3-6-17-10-5-4-8(7-9(10)15)11(16)12(13)14/h4-5,7,11-12,16H,2-3,6H2,1H3
InChIKeyWNXVKMMVUCNULP-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.84
Rot. Bonds6

About 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol

1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol (PubChem CID 164893100) has the molecular formula C12H15Cl2FO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol.

Molecular Properties

Compound Name1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol
PubChem CID164893100
Molecular FormulaC12H15Cl2FO2
Molecular Weight281.15 g/mol
Exact Mass280.04
IUPAC Name1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol
SMILESCCCCOc1ccc(C(O)C(Cl)Cl)cc1F
InChIInChI=1S/C12H15Cl2FO2/c1-2-3-6-17-10-5-4-8(7-9(10)15)11(16)12(13)14/h4-5,7,11-12,16H,2-3,6H2,1H3
InChIKeyWNXVKMMVUCNULP-UHFFFAOYSA-N
XLogP3.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
2-fluoro-4-propan-2-yl-1-propoxybenzene
CID 67978486
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
CID 88897774
CID 88897774
CID 70331548
CID 70331548
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
CID 118267847
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410324
1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
CID 65151223

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol?
The IUPAC name of 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol (CID 164893100) is 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol.
What is the SMILES notation for 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol?
The canonical SMILES for 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol is CCCCOc1ccc(C(O)C(Cl)Cl)cc1F.
What is the InChIKey of 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol?
The InChIKey is WNXVKMMVUCNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FO2/c1-2-3-6-17-10-5-4-8(7-9(10)15)11(16)12(13)14/h4-5,7,11-12,16H,2-3,6H2,1H3.
What are the key properties of 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol?
1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol has a molecular weight of 281.15 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol is sourced from PubChem (CID 164893100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).