(3-chloro-1-phenylhexan-2-yl)benzene

C18H21Cl — CID 83050932

IUPAC(3-chloro-1-phenylhexan-2-yl)benzene
SMILESCCCC(Cl)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21Cl/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15/h3-8,10-13,17-18H,2,9,14H2,1H3
InChIKeyAEIHOXACBLPANC-UHFFFAOYSA-N
MW272.82 g/mol
LogP5.42
Rot. Bonds6

About (3-chloro-1-phenylhexan-2-yl)benzene

(3-chloro-1-phenylhexan-2-yl)benzene (PubChem CID 83050932) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is (3-chloro-1-phenylhexan-2-yl)benzene.

Molecular Properties

Compound Name(3-chloro-1-phenylhexan-2-yl)benzene
PubChem CID83050932
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name(3-chloro-1-phenylhexan-2-yl)benzene
SMILESCCCC(Cl)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21Cl/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15/h3-8,10-13,17-18H,2,9,14H2,1H3
InChIKeyAEIHOXACBLPANC-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.42
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

3-chlorohexan-2-ylbenzene
CID 83050941
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
pentan-2-ylbenzene;2-propylpentylbenzene
CID 142193599
1-(1,2-diphenylhexan-3-yl)imidazole
CID 69389171
2-methyl-3,4-diphenylbutanal
CID 155047824
(3-bromo-2-methylhexyl)benzene
CID 83051885
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
5-fluorooctan-4-ylbenzene
CID 173060835
1-phenylhexane-2,3-diol
CID 68731092
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-phenylhexan-2-yl)benzene?
The IUPAC name of (3-chloro-1-phenylhexan-2-yl)benzene (CID 83050932) is (3-chloro-1-phenylhexan-2-yl)benzene.
What is the SMILES notation for (3-chloro-1-phenylhexan-2-yl)benzene?
The canonical SMILES for (3-chloro-1-phenylhexan-2-yl)benzene is CCCC(Cl)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3-chloro-1-phenylhexan-2-yl)benzene?
The InChIKey is AEIHOXACBLPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15/h3-8,10-13,17-18H,2,9,14H2,1H3.
What are the key properties of (3-chloro-1-phenylhexan-2-yl)benzene?
(3-chloro-1-phenylhexan-2-yl)benzene has a molecular weight of 272.82 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-phenylhexan-2-yl)benzene is sourced from PubChem (CID 83050932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).