1-hexyl-2-(2,2,2-trichloroethoxy)benzene

C14H19Cl3O — CID 54232369

IUPAC1-hexyl-2-(2,2,2-trichloroethoxy)benzene
SMILESCCCCCCc1ccccc1OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-8-12-9-6-7-10-13(12)18-11-14(15,16)17/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyQKECWPIQPVCCJW-UHFFFAOYSA-N
MW309.66 g/mol
LogP5.56
Rot. Bonds7

About 1-hexyl-2-(2,2,2-trichloroethoxy)benzene

1-hexyl-2-(2,2,2-trichloroethoxy)benzene (PubChem CID 54232369) has the molecular formula C14H19Cl3O and a molecular weight of 309.66 g/mol. Its IUPAC name is 1-hexyl-2-(2,2,2-trichloroethoxy)benzene.

Molecular Properties

Compound Name1-hexyl-2-(2,2,2-trichloroethoxy)benzene
PubChem CID54232369
Molecular FormulaC14H19Cl3O
Molecular Weight309.66 g/mol
Exact Mass308.05
IUPAC Name1-hexyl-2-(2,2,2-trichloroethoxy)benzene
SMILESCCCCCCc1ccccc1OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3O/c1-2-3-4-5-8-12-9-6-7-10-13(12)18-11-14(15,16)17/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyQKECWPIQPVCCJW-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.66
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-decyl-2-ethoxybenzene
CID 175243335
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-(2-dodecylphenoxy)acetic acid
CID 572415
1-methoxy-2-tetradecylbenzene
CID 69169530
2-(2-dodecylphenoxy)ethanol
CID 14475097
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
(2-octylphenoxy)phosphane
CID 163637323
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
1-(2-octylphenoxy)propan-2-ol
CID 142740915

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(2,2,2-trichloroethoxy)benzene?
The IUPAC name of 1-hexyl-2-(2,2,2-trichloroethoxy)benzene (CID 54232369) is 1-hexyl-2-(2,2,2-trichloroethoxy)benzene.
What is the SMILES notation for 1-hexyl-2-(2,2,2-trichloroethoxy)benzene?
The canonical SMILES for 1-hexyl-2-(2,2,2-trichloroethoxy)benzene is CCCCCCc1ccccc1OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-hexyl-2-(2,2,2-trichloroethoxy)benzene?
The InChIKey is QKECWPIQPVCCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O/c1-2-3-4-5-8-12-9-6-7-10-13(12)18-11-14(15,16)17/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of 1-hexyl-2-(2,2,2-trichloroethoxy)benzene?
1-hexyl-2-(2,2,2-trichloroethoxy)benzene has a molecular weight of 309.66 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(2,2,2-trichloroethoxy)benzene is sourced from PubChem (CID 54232369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).