1-(1-chlorododecan-2-yl)-4-fluorobenzene

C18H28ClF — CID 79437415

IUPAC1-(1-chlorododecan-2-yl)-4-fluorobenzene
SMILESCCCCCCCCCCC(CCl)c1ccc(F)cc1
InChIInChI=1S/C18H28ClF/c1-2-3-4-5-6-7-8-9-10-17(15-19)16-11-13-18(20)14-12-16/h11-14,17H,2-10,15H2,1H3
InChIKeyGUBXQYKUSURGMS-UHFFFAOYSA-N
MW298.87 g/mol
LogP6.68
Rot. Bonds11

About 1-(1-chlorododecan-2-yl)-4-fluorobenzene

1-(1-chlorododecan-2-yl)-4-fluorobenzene (PubChem CID 79437415) has the molecular formula C18H28ClF and a molecular weight of 298.87 g/mol. Its IUPAC name is 1-(1-chlorododecan-2-yl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-chlorododecan-2-yl)-4-fluorobenzene
PubChem CID79437415
Molecular FormulaC18H28ClF
Molecular Weight298.87 g/mol
Exact Mass298.19
IUPAC Name1-(1-chlorododecan-2-yl)-4-fluorobenzene
SMILESCCCCCCCCCCC(CCl)c1ccc(F)cc1
InChIInChI=1S/C18H28ClF/c1-2-3-4-5-6-7-8-9-10-17(15-19)16-11-13-18(20)14-12-16/h11-14,17H,2-10,15H2,1H3
InChIKeyGUBXQYKUSURGMS-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.87
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chlorooctan-2-ylbenzene
CID 66033446
2-(4-fluorophenyl)heptan-1-amine
CID 79442393
1-fluoro-4-octan-4-ylbenzene
CID 70993007
1-(1-chlorohexan-2-yl)-4-methylbenzene
CID 79436846
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
2-(4-fluorophenyl)hexan-1-amine
CID 79442321
1-(1-bromohexan-2-yl)-4-fluorobenzene
CID 79435039
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344
2-(4-fluorophenyl)-N-methylhexan-1-amine
CID 79442456
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorododecan-2-yl)-4-fluorobenzene?
The IUPAC name of 1-(1-chlorododecan-2-yl)-4-fluorobenzene (CID 79437415) is 1-(1-chlorododecan-2-yl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-chlorododecan-2-yl)-4-fluorobenzene?
The canonical SMILES for 1-(1-chlorododecan-2-yl)-4-fluorobenzene is CCCCCCCCCCC(CCl)c1ccc(F)cc1.
What is the InChIKey of 1-(1-chlorododecan-2-yl)-4-fluorobenzene?
The InChIKey is GUBXQYKUSURGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClF/c1-2-3-4-5-6-7-8-9-10-17(15-19)16-11-13-18(20)14-12-16/h11-14,17H,2-10,15H2,1H3.
What are the key properties of 1-(1-chlorododecan-2-yl)-4-fluorobenzene?
1-(1-chlorododecan-2-yl)-4-fluorobenzene has a molecular weight of 298.87 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorododecan-2-yl)-4-fluorobenzene is sourced from PubChem (CID 79437415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).