2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene

C13H17Cl2F — CID 112654877

IUPAC2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
SMILESCCCC(C)(CCl)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17Cl2F/c1-3-7-13(2,9-14)8-10-5-4-6-11(16)12(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyWIQLWAPIPWXXKY-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.07
Rot. Bonds5

About 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene

2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene (PubChem CID 112654877) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
PubChem CID112654877
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
SMILESCCCC(C)(CCl)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17Cl2F/c1-3-7-13(2,9-14)8-10-5-4-6-11(16)12(10)15/h4-6H,3,7-9H2,1-2H3
InChIKeyWIQLWAPIPWXXKY-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.18
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(2-chloro-3-fluorophenyl)-2-phenylpentan-2-ol
CID 115983354
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535931
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
CID 107310887

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene?
The IUPAC name of 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene (CID 112654877) is 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene?
The canonical SMILES for 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene is CCCC(C)(CCl)Cc1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene?
The InChIKey is WIQLWAPIPWXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-3-7-13(2,9-14)8-10-5-4-6-11(16)12(10)15/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene?
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene is sourced from PubChem (CID 112654877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).