1-[2-(chloromethyl)dodecyl]-3-fluorobenzene

C19H30ClF — CID 66050539

IUPAC1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
SMILESCCCCCCCCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C19H30ClF/c1-2-3-4-5-6-7-8-9-11-18(16-20)14-17-12-10-13-19(21)15-17/h10,12-13,15,18H,2-9,11,14,16H2,1H3
InChIKeyGAVXLHFZKAAPIH-UHFFFAOYSA-N
MW312.90 g/mol
LogP6.75
Rot. Bonds12

About 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene

1-[2-(chloromethyl)dodecyl]-3-fluorobenzene (PubChem CID 66050539) has the molecular formula C19H30ClF and a molecular weight of 312.90 g/mol. Its IUPAC name is 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
PubChem CID66050539
Molecular FormulaC19H30ClF
Molecular Weight312.90 g/mol
Exact Mass312.20
IUPAC Name1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
SMILESCCCCCCCCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C19H30ClF/c1-2-3-4-5-6-7-8-9-11-18(16-20)14-17-12-10-13-19(21)15-17/h10,12-13,15,18H,2-9,11,14,16H2,1H3
InChIKeyGAVXLHFZKAAPIH-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.90
LogP ≤ 56.75
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-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
2-[(3-fluorophenyl)methyl]octan-1-amine
CID 62529193
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
CID 66047696
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
CID 66049005
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
1-(3-fluorophenyl)nonan-2-amine
CID 63417129
1-(3-fluorophenyl)-N-methylundecan-2-amine
CID 63417215
1-(3-fluorophenyl)nonan-2-ylhydrazine
CID 105204716
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-(2-butylheptyl)-3-methylbenzene
CID 91430281

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene (CID 66050539) is 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene is CCCCCCCCCCC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene?
The InChIKey is GAVXLHFZKAAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClF/c1-2-3-4-5-6-7-8-9-11-18(16-20)14-17-12-10-13-19(21)15-17/h10,12-13,15,18H,2-9,11,14,16H2,1H3.
What are the key properties of 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene?
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene has a molecular weight of 312.90 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)dodecyl]-3-fluorobenzene is sourced from PubChem (CID 66050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).