1-chlorooctan-2-ylbenzene

C14H21Cl — CID 66033446

IUPAC1-chlorooctan-2-ylbenzene
SMILESCCCCCCC(CCl)c1ccccc1
InChIInChI=1S/C14H21Cl/c1-2-3-4-6-11-14(12-15)13-9-7-5-8-10-13/h5,7-10,14H,2-4,6,11-12H2,1H3
InChIKeyLCLBFBQQRDSNOD-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.98
Rot. Bonds7

About 1-chlorooctan-2-ylbenzene

1-chlorooctan-2-ylbenzene (PubChem CID 66033446) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-chlorooctan-2-ylbenzene.

Molecular Properties

Compound Name1-chlorooctan-2-ylbenzene
PubChem CID66033446
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-chlorooctan-2-ylbenzene
SMILESCCCCCCC(CCl)c1ccccc1
InChIInChI=1S/C14H21Cl/c1-2-3-4-6-11-14(12-15)13-9-7-5-8-10-13/h5,7-10,14H,2-4,6,11-12H2,1H3
InChIKeyLCLBFBQQRDSNOD-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.78
LogP ≤ 54.98
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

icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-chloropentan-2-ylbenzene
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CID 519547
1-(1-chlorododecan-2-yl)-4-fluorobenzene
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10-phenyltetradecan-5-ylbenzene
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1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
1-bromododecan-2-ylbenzene
CID 66043461
2-phenylundecan-1-amine
CID 57256894
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
1,5-dichloropentan-2-ylbenzene
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1-phenylundecan-2-ylbenzene
CID 22919994

Frequently Asked Questions

What is the IUPAC name of 1-chlorooctan-2-ylbenzene?
The IUPAC name of 1-chlorooctan-2-ylbenzene (CID 66033446) is 1-chlorooctan-2-ylbenzene.
What is the SMILES notation for 1-chlorooctan-2-ylbenzene?
The canonical SMILES for 1-chlorooctan-2-ylbenzene is CCCCCCC(CCl)c1ccccc1.
What is the InChIKey of 1-chlorooctan-2-ylbenzene?
The InChIKey is LCLBFBQQRDSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-2-3-4-6-11-14(12-15)13-9-7-5-8-10-13/h5,7-10,14H,2-4,6,11-12H2,1H3.
What are the key properties of 1-chlorooctan-2-ylbenzene?
1-chlorooctan-2-ylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctan-2-ylbenzene is sourced from PubChem (CID 66033446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).