1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene

C13H18ClF — CID 79454381

IUPAC1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene
SMILESCCC(C)CC(CCl)c1ccccc1F
InChIInChI=1S/C13H18ClF/c1-3-10(2)8-11(9-14)12-6-4-5-7-13(12)15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyBTZDPEREZDKBSJ-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.58
Rot. Bonds5

About 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene

1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene (PubChem CID 79454381) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene
PubChem CID79454381
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene
SMILESCCC(C)CC(CCl)c1ccccc1F
InChIInChI=1S/C13H18ClF/c1-3-10(2)8-11(9-14)12-6-4-5-7-13(12)15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyBTZDPEREZDKBSJ-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
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

1-(1-chloro-3-methylbutan-2-yl)-2-fluorobenzene
CID 79019767
1-(1-chloro-5-phenylpentan-2-yl)-2-fluorobenzene
CID 79454225
1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
CID 79454374
2-(2-fluorophenyl)-4-methylpentan-1-amine
CID 79001901
2-(2-chlorophenyl)-4-methylhexan-1-ol
CID 79449327
(1S)-2-chloro-1-(2-fluorophenyl)ethanol
CID 83001661
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
CID 104568771
1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
CID 79454995
1-(1-chloro-4-methylpentan-2-yl)naphthalene
CID 69413488
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
1-(2-fluorophenyl)propan-1-amine
CID 18439474
5-amino-4-(2-fluorophenyl)pentan-2-ol
CID 81422471

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene?
The IUPAC name of 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene (CID 79454381) is 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene.
What is the SMILES notation for 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene?
The canonical SMILES for 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene is CCC(C)CC(CCl)c1ccccc1F.
What is the InChIKey of 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene?
The InChIKey is BTZDPEREZDKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF/c1-3-10(2)8-11(9-14)12-6-4-5-7-13(12)15/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene?
1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene has a molecular weight of 228.74 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-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene is sourced from PubChem (CID 79454381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).