1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene

C14H20ClF — CID 114349869

IUPAC1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CCl)CC(C)C
InChIInChI=1S/C14H20ClF/c1-10(2)6-12(9-15)8-13-4-5-14(16)7-11(13)3/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyKYNIYJMGKUDKLX-UHFFFAOYSA-N
MW242.76 g/mol
LogP4.58
Rot. Bonds5

About 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene

1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene (PubChem CID 114349869) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
PubChem CID114349869
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CCl)CC(C)C
InChIInChI=1S/C14H20ClF/c1-10(2)6-12(9-15)8-13-4-5-14(16)7-11(13)3/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyKYNIYJMGKUDKLX-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 54.58
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

2-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-1-ol
CID 114349814
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349941
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
CID 66048101
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
5-(4-fluoro-2-methylphenyl)-4-methylpentan-2-amine
CID 114349415
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene
CID 66050500
3-(4-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64664397
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene (CID 114349869) is 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1CC(CCl)CC(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene?
The InChIKey is KYNIYJMGKUDKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-10(2)6-12(9-15)8-13-4-5-14(16)7-11(13)3/h4-5,7,10,12H,6,8-9H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene?
1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene has a molecular weight of 242.76 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114349869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).