2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene

C16H9Cl5F6 — CID 157379718

IUPAC2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Cl)Cl)c(Cl)c1.FC(F)(F)c1ccc(C(Cl)Cl)cc1
InChIInChI=1S/C8H4Cl3F3.C8H5Cl2F3/c9-6-3-4(8(12,13)14)1-2-5(6)7(10)11;9-7(10)5-1-3-6(4-2-5)8(11,12)13/h1-3,7H;1-4,7H
InChIKeyBKSTWLDMXIXJKW-UHFFFAOYSA-N
MW492.50 g/mol
LogP9.02
Rot. Bonds2

About 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene

2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene (PubChem CID 157379718) has the molecular formula C16H9Cl5F6 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene
PubChem CID157379718
Molecular FormulaC16H9Cl5F6
Molecular Weight492.50 g/mol
Exact Mass489.91
IUPAC Name2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(Cl)Cl)c(Cl)c1.FC(F)(F)c1ccc(C(Cl)Cl)cc1
InChIInChI=1S/C8H4Cl3F3.C8H5Cl2F3/c9-6-3-4(8(12,13)14)1-2-5(6)7(10)11;9-7(10)5-1-3-6(4-2-5)8(11,12)13/h1-3,7H;1-4,7H
InChIKeyBKSTWLDMXIXJKW-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 59.02
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

2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 10858323
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
(2,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 61273169
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-fluoro-2-methyl-4-propan-2-ylbenzene
CID 144880341
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 82783494
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574
2,4-dichloro-1-[chloro-[3-(trifluoromethyl)phenyl]methyl]benzene
CID 63443935
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
CID 64720279
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
2-chloro-1-iodo-4-(trifluoromethyl)benzene
CID 2736612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene (CID 157379718) is 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(Cl)Cl)c(Cl)c1.FC(F)(F)c1ccc(C(Cl)Cl)cc1.
What is the InChIKey of 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene?
The InChIKey is BKSTWLDMXIXJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3F3.C8H5Cl2F3/c9-6-3-4(8(12,13)14)1-2-5(6)7(10)11;9-7(10)5-1-3-6(4-2-5)8(11,12)13/h1-3,7H;1-4,7H.
What are the key properties of 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene?
2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene has a molecular weight of 492.50 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 157379718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).