1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene

C9H7Cl2F3O — CID 171007479

IUPAC1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(CCl)cc1Cl
InChIInChI=1S/C9H7Cl2F3O/c1-15-8-3-6(9(12,13)14)5(4-10)2-7(8)11/h2-3H,4H2,1H3
InChIKeyCFMWDPGXVSEQLQ-UHFFFAOYSA-N
MW259.05 g/mol
LogP4.11
Rot. Bonds2

About 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene

1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene (PubChem CID 171007479) has the molecular formula C9H7Cl2F3O and a molecular weight of 259.05 g/mol. Its IUPAC name is 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
PubChem CID171007479
Molecular FormulaC9H7Cl2F3O
Molecular Weight259.05 g/mol
Exact Mass257.98
IUPAC Name1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)c(CCl)cc1Cl
InChIInChI=1S/C9H7Cl2F3O/c1-15-8-3-6(9(12,13)14)5(4-10)2-7(8)11/h2-3H,4H2,1H3
InChIKeyCFMWDPGXVSEQLQ-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117391970
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
1-chloro-2-methoxy-4-methyl-5-(trifluoromethyl)benzene
CID 116964823
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
1-chloro-2-methoxy-4-methyl-5-(2,2,2-trifluoroethyl)benzene
CID 116932143
[2-chloro-4-methoxy-5-(trifluoromethyl)phenyl]methanamine
CID 171020934
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
O-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117380356
1-chloro-2-fluoro-4-methoxy-5-(trifluoromethyl)benzene
CID 171001576
5-(chloromethyl)-1-methoxy-2,3-bis(trifluoromethyl)benzene
CID 134623064

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene (CID 171007479) is 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)c(CCl)cc1Cl.
What is the InChIKey of 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is CFMWDPGXVSEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3O/c1-15-8-3-6(9(12,13)14)5(4-10)2-7(8)11/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene?
1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 259.05 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(chloromethyl)-2-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171007479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).