2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol

C14H15Cl2F3O3 — CID 73412517

IUPAC2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol
SMILESOc1ccc(OCCCCOCC=C(Cl)C(F)(F)F)cc1Cl
InChIInChI=1S/C14H15Cl2F3O3/c15-11-9-10(3-4-12(11)20)22-7-2-1-6-21-8-5-13(16)14(17,18)19/h3-5,9,20H,1-2,6-8H2
InChIKeyBIFKTKVIYNNKLS-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.91
Rot. Bonds8

About 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol

2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol (PubChem CID 73412517) has the molecular formula C14H15Cl2F3O3 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol.

Molecular Properties

Compound Name2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol
PubChem CID73412517
Molecular FormulaC14H15Cl2F3O3
Molecular Weight359.17 g/mol
Exact Mass358.04
IUPAC Name2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol
SMILESOc1ccc(OCCCCOCC=C(Cl)C(F)(F)F)cc1Cl
InChIInChI=1S/C14H15Cl2F3O3/c15-11-9-10(3-4-12(11)20)22-7-2-1-6-21-8-5-13(16)14(17,18)19/h3-5,9,20H,1-2,6-8H2
InChIKeyBIFKTKVIYNNKLS-UHFFFAOYSA-N
XLogP4.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-methoxyethoxy)phenol
CID 125116302
2-chloro-4-[3-(4-chlorophenoxy)propoxy]phenol
CID 174353269
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 174391022
2-chloro-4-[3-(3-fluorophenyl)propoxy]phenol
CID 174367428
2-chloro-4-(1,1,2-trifluoroethoxy)phenol
CID 69050483
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]benzamide
CID 174392041
N-[4-(3-chloro-4-hydroxyphenoxy)butyl]benzamide
CID 151448271
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
1-chloro-4-[2-(chloromethoxy)ethoxy]-2-(trifluoromethyl)benzene
CID 154320529
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]furan-2-carboxamide
CID 174406685
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol?
The IUPAC name of 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol (CID 73412517) is 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol.
What is the SMILES notation for 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol?
The canonical SMILES for 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol is Oc1ccc(OCCCCOCC=C(Cl)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol?
The InChIKey is BIFKTKVIYNNKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F3O3/c15-11-9-10(3-4-12(11)20)22-7-2-1-6-21-8-5-13(16)14(17,18)19/h3-5,9,20H,1-2,6-8H2.
What are the key properties of 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol?
2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol has a molecular weight of 359.17 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3-chloro-4,4,4-trifluorobut-2-enoxy)butoxy]phenol is sourced from PubChem (CID 73412517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).