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

C16H10Cl2F2O — CID 63418212

IUPAC1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
SMILESFc1ccc(OCc2c(F)cccc2Cl)c(C#CCCl)c1
InChIInChI=1S/C16H10Cl2F2O/c17-8-2-3-11-9-12(19)6-7-16(11)21-10-13-14(18)4-1-5-15(13)20/h1,4-7,9H,8,10H2
InChIKeyTVOBXJCDWOAYEX-UHFFFAOYSA-N
MW327.16 g/mol
LogP4.79
Rot. Bonds3

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

1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene (PubChem CID 63418212) has the molecular formula C16H10Cl2F2O and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
PubChem CID63418212
Molecular FormulaC16H10Cl2F2O
Molecular Weight327.16 g/mol
Exact Mass326.01
IUPAC Name1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
SMILESFc1ccc(OCc2c(F)cccc2Cl)c(C#CCCl)c1
InChIInChI=1S/C16H10Cl2F2O/c17-8-2-3-11-9-12(19)6-7-16(11)21-10-13-14(18)4-1-5-15(13)20/h1,4-7,9H,8,10H2
InChIKeyTVOBXJCDWOAYEX-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 54.79
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

2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-fluorobenzene
CID 107691104
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885336
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene (CID 63418212) is 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene is Fc1ccc(OCc2c(F)cccc2Cl)c(C#CCCl)c1.
What is the InChIKey of 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene?
The InChIKey is TVOBXJCDWOAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2O/c17-8-2-3-11-9-12(19)6-7-16(11)21-10-13-14(18)4-1-5-15(13)20/h1,4-7,9H,8,10H2.
What are the key properties of 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene?
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene has a molecular weight of 327.16 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene is sourced from PubChem (CID 63418212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).