1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene

C14H17Cl3O — CID 106931445

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene
SMILESClCC(CCl)(COCC1CC1)c1ccccc1Cl
InChIInChI=1S/C14H17Cl3O/c15-8-14(9-16,10-18-7-11-5-6-11)12-3-1-2-4-13(12)17/h1-4,11H,5-10H2
InChIKeyQKMWWMIUQMYEQQ-UHFFFAOYSA-N
MW307.65 g/mol
LogP4.48
Rot. Bonds7

About 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene

1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene (PubChem CID 106931445) has the molecular formula C14H17Cl3O and a molecular weight of 307.65 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene
PubChem CID106931445
Molecular FormulaC14H17Cl3O
Molecular Weight307.65 g/mol
Exact Mass306.03
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene
SMILESClCC(CCl)(COCC1CC1)c1ccccc1Cl
InChIInChI=1S/C14H17Cl3O/c15-8-14(9-16,10-18-7-11-5-6-11)12-3-1-2-4-13(12)17/h1-4,11H,5-10H2
InChIKeyQKMWWMIUQMYEQQ-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.65
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene (CID 106931445) is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene is ClCC(CCl)(COCC1CC1)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene?
The InChIKey is QKMWWMIUQMYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3O/c15-8-14(9-16,10-18-7-11-5-6-11)12-3-1-2-4-13(12)17/h1-4,11H,5-10H2.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene has a molecular weight of 307.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene is sourced from PubChem (CID 106931445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).