1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene

C15H10ClFO — CID 172653850

IUPAC1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
SMILESC#Cc1ccc(OC)c(-c2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H10ClFO/c1-3-10-4-7-15(18-2)13(8-10)12-9-11(17)5-6-14(12)16/h1,4-9H,2H3
InChIKeyOGYOOMRSZJCOBO-UHFFFAOYSA-N
MW260.69 g/mol
LogP4.14
Rot. Bonds2

About 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene

1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene (PubChem CID 172653850) has the molecular formula C15H10ClFO and a molecular weight of 260.69 g/mol. Its IUPAC name is 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
PubChem CID172653850
Molecular FormulaC15H10ClFO
Molecular Weight260.69 g/mol
Exact Mass260.04
IUPAC Name1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
SMILESC#Cc1ccc(OC)c(-c2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H10ClFO/c1-3-10-4-7-15(18-2)13(8-10)12-9-11(17)5-6-14(12)16/h1,4-9H,2H3
InChIKeyOGYOOMRSZJCOBO-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(2-chloro-5-ethynylphenyl)-4-fluorobenzene
CID 172653845
1,2-dichloro-4-(5-ethynyl-2-methoxyphenyl)benzene
CID 172879733
1-[4-chloro-3-(5-fluoro-2-methoxyphenyl)phenyl]ethanamine
CID 82541770
1-[4-chloro-3-(5-fluoro-2-methoxyphenyl)phenyl]-N-methylethanamine
CID 82540185
1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
CID 172653816
ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
4-fluoro-1-methoxy-2-(2-phenylphenyl)benzene
CID 69117197
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene
CID 142838776
1-bromo-4-ethynyl-2-methoxybenzene
CID 131857693
1-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-N-methylmethanamine
CID 105395772
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene?
The IUPAC name of 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene (CID 172653850) is 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene is C#Cc1ccc(OC)c(-c2cc(F)ccc2Cl)c1.
What is the InChIKey of 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene?
The InChIKey is OGYOOMRSZJCOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO/c1-3-10-4-7-15(18-2)13(8-10)12-9-11(17)5-6-14(12)16/h1,4-9H,2H3.
What are the key properties of 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene?
1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene has a molecular weight of 260.69 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene is sourced from PubChem (CID 172653850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).