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

C12H16ClF — CID 66034090

IUPAC1-[2-(chloromethyl)pentyl]-3-fluorobenzene
SMILESCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C12H16ClF/c1-2-4-11(9-13)7-10-5-3-6-12(14)8-10/h3,5-6,8,11H,2,4,7,9H2,1H3
InChIKeyVVBLEAQMKLLKNH-UHFFFAOYSA-N
MW214.71 g/mol
LogP4.02
Rot. Bonds5

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

1-[2-(chloromethyl)pentyl]-3-fluorobenzene (PubChem CID 66034090) has the molecular formula C12H16ClF and a molecular weight of 214.71 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pentyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)pentyl]-3-fluorobenzene
PubChem CID66034090
Molecular FormulaC12H16ClF
Molecular Weight214.71 g/mol
Exact Mass214.09
IUPAC Name1-[2-(chloromethyl)pentyl]-3-fluorobenzene
SMILESCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C12H16ClF/c1-2-4-11(9-13)7-10-5-3-6-12(14)8-10/h3,5-6,8,11H,2,4,7,9H2,1H3
InChIKeyVVBLEAQMKLLKNH-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)pentyl]-3-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-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
CID 66047696
1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
CID 66049005
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974
(2R)-1-(3-fluorophenyl)pentan-2-ol
CID 89187255
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
N-[2-[(3-fluorophenyl)methyl]pentyl]cyclopropanamine
CID 62528134
ethane;1-(3-fluorophenyl)pentan-2-ol
CID 143267785
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
CID 107058012
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pentyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)pentyl]-3-fluorobenzene (CID 66034090) is 1-[2-(chloromethyl)pentyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)pentyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)pentyl]-3-fluorobenzene is CCCC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(chloromethyl)pentyl]-3-fluorobenzene?
The InChIKey is VVBLEAQMKLLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF/c1-2-4-11(9-13)7-10-5-3-6-12(14)8-10/h3,5-6,8,11H,2,4,7,9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)pentyl]-3-fluorobenzene?
1-[2-(chloromethyl)pentyl]-3-fluorobenzene has a molecular weight of 214.71 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)pentyl]-3-fluorobenzene is sourced from PubChem (CID 66034090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).