2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene

C17H13Cl2FO — CID 115984008

IUPAC2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
SMILESCc1cc(OCc2cccc(F)c2Cl)ccc1C#CCCl
InChIInChI=1S/C17H13Cl2FO/c1-12-10-15(8-7-13(12)5-3-9-18)21-11-14-4-2-6-16(20)17(14)19/h2,4,6-8,10H,9,11H2,1H3
InChIKeyIJYWBOIJSJLJEM-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.96
Rot. Bonds3

About 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene

2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene (PubChem CID 115984008) has the molecular formula C17H13Cl2FO and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
PubChem CID115984008
Molecular FormulaC17H13Cl2FO
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
SMILESCc1cc(OCc2cccc(F)c2Cl)ccc1C#CCCl
InChIInChI=1S/C17H13Cl2FO/c1-12-10-15(8-7-13(12)5-3-9-18)21-11-14-4-2-6-16(20)17(14)19/h2,4,6-8,10H,9,11H2,1H3
InChIKeyIJYWBOIJSJLJEM-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbenzene
CID 105374481
1-bromo-4-[(2-chloro-3-fluorophenyl)methoxy]-2-methylbenzene
CID 112652330
3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137695
3-[4-[(2,3-dichlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 107309264
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-6-methylpyridine
CID 83135260
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
2-chloro-1-[[3-(chloromethyl)phenoxy]methyl]-3-fluorobenzene
CID 112652526
4-[(2-chloro-3-fluorophenyl)methoxy]phenol
CID 112652557
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene?
The IUPAC name of 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene (CID 115984008) is 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene?
The canonical SMILES for 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene is Cc1cc(OCc2cccc(F)c2Cl)ccc1C#CCCl.
What is the InChIKey of 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene?
The InChIKey is IJYWBOIJSJLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO/c1-12-10-15(8-7-13(12)5-3-9-18)21-11-14-4-2-6-16(20)17(14)19/h2,4,6-8,10H,9,11H2,1H3.
What are the key properties of 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene?
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene has a molecular weight of 323.19 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene is sourced from PubChem (CID 115984008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).