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

C16H11Cl2FO — CID 114857364

IUPAC4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1cc(Cl)ccc1COc1cccc(C#CCCl)c1
InChIInChI=1S/C16H11Cl2FO/c17-8-2-4-12-3-1-5-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h1,3,5-7,9-10H,8,11H2
InChIKeyPZZIZWWLKSCWQD-UHFFFAOYSA-N
MW309.17 g/mol
LogP4.65
Rot. Bonds3

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

4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene (PubChem CID 114857364) has the molecular formula C16H11Cl2FO and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
PubChem CID114857364
Molecular FormulaC16H11Cl2FO
Molecular Weight309.17 g/mol
Exact Mass308.02
IUPAC Name4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1cc(Cl)ccc1COc1cccc(C#CCCl)c1
InChIInChI=1S/C16H11Cl2FO/c17-8-2-4-12-3-1-5-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h1,3,5-7,9-10H,8,11H2
InChIKeyPZZIZWWLKSCWQD-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 54.65
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'}

Analyze 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 106868904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene (CID 114857364) is 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene is Fc1cc(Cl)ccc1COc1cccc(C#CCCl)c1.
What is the InChIKey of 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The InChIKey is PZZIZWWLKSCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FO/c17-8-2-4-12-3-1-5-15(9-12)20-11-13-6-7-14(18)10-16(13)19/h1,3,5-7,9-10H,8,11H2.
What are the key properties of 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene has a molecular weight of 309.17 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 114857364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).