1-fluoro-4-(4-hex-1-ynylphenyl)benzene

C18H17F — CID 19386407

IUPAC1-fluoro-4-(4-hex-1-ynylphenyl)benzene
SMILESCCCCC#Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17F/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7-14H,2-4H2,1H3
InChIKeyOZFSVSLCBAIAMG-UHFFFAOYSA-N
MW252.33 g/mol
LogP5.03
Rot. Bonds3

About 1-fluoro-4-(4-hex-1-ynylphenyl)benzene

1-fluoro-4-(4-hex-1-ynylphenyl)benzene (PubChem CID 19386407) has the molecular formula C18H17F and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-fluoro-4-(4-hex-1-ynylphenyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(4-hex-1-ynylphenyl)benzene
PubChem CID19386407
Molecular FormulaC18H17F
Molecular Weight252.33 g/mol
Exact Mass252.13
IUPAC Name1-fluoro-4-(4-hex-1-ynylphenyl)benzene
SMILESCCCCC#Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17F/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7-14H,2-4H2,1H3
InChIKeyOZFSVSLCBAIAMG-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-hex-1-ynylpyrimidine
CID 19386416
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
4-hex-1-ynylaniline
CID 11845914
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913
(4-hex-1-ynylphenyl)methanol
CID 101212882
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-hex-1-ynylphenyl)benzene?
The IUPAC name of 1-fluoro-4-(4-hex-1-ynylphenyl)benzene (CID 19386407) is 1-fluoro-4-(4-hex-1-ynylphenyl)benzene.
What is the SMILES notation for 1-fluoro-4-(4-hex-1-ynylphenyl)benzene?
The canonical SMILES for 1-fluoro-4-(4-hex-1-ynylphenyl)benzene is CCCCC#Cc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-(4-hex-1-ynylphenyl)benzene?
The InChIKey is OZFSVSLCBAIAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19)14-12-17/h7-14H,2-4H2,1H3.
What are the key properties of 1-fluoro-4-(4-hex-1-ynylphenyl)benzene?
1-fluoro-4-(4-hex-1-ynylphenyl)benzene has a molecular weight of 252.33 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(4-hex-1-ynylphenyl)benzene is sourced from PubChem (CID 19386407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).