1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene

C14H4Cl3F9 — CID 157268578

IUPAC1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1.Fc1cc(C(F)(F)F)cc(F)c1F
InChIInChI=1S/C7H2Cl3F3.C7H2F6/c2*8-4-1-3(7(11,12)13)2-5(9)6(4)10/h2*1-2H
InChIKeyAYGSTZZNFMIVGP-UHFFFAOYSA-N
MW449.53 g/mol
LogP7.79
Rot. Bonds

About 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene

1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene (PubChem CID 157268578) has the molecular formula C14H4Cl3F9 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
PubChem CID157268578
Molecular FormulaC14H4Cl3F9
Molecular Weight449.53 g/mol
Exact Mass447.92
IUPAC Name1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1.Fc1cc(C(F)(F)F)cc(F)c1F
InChIInChI=1S/C7H2Cl3F3.C7H2F6/c2*8-4-1-3(7(11,12)13)2-5(9)6(4)10/h2*1-2H
InChIKeyAYGSTZZNFMIVGP-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2,6-dichloro-4-(trifluoromethyl)phenyl]boranuide
CID 172878584
2-chloro-1-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 171009202
2,3-difluoro-5-(trifluoromethyl)benzenesulfonyl chloride
CID 151611136
1,3-dichloro-2-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 171009487
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene
CID 2778983
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylhydrazine
CID 142056538
1,2,4-trichloro-3-fluoro-5-(trifluoromethyl)benzene
CID 23233529
1-chloro-3-fluoro-2-phenoxy-5-(trifluoromethyl)benzene
CID 90892102
2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 159370477
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 156704831

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene (CID 157268578) is 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1.Fc1cc(C(F)(F)F)cc(F)c1F.
What is the InChIKey of 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene?
The InChIKey is AYGSTZZNFMIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3F3.C7H2F6/c2*8-4-1-3(7(11,12)13)2-5(9)6(4)10/h2*1-2H.
What are the key properties of 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene?
1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene has a molecular weight of 449.53 g/mol, XLogP of 7.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 157268578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).