2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene

C13H6ClF5 — CID 134625909

IUPAC2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene
SMILESFc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1Cl
InChIInChI=1S/C13H6ClF5/c14-11-10(15)6-5-9(12(11)16)7-1-3-8(4-2-7)13(17,18)19/h1-6H
InChIKeyLEBRNNOHCADVIK-UHFFFAOYSA-N
MW292.63 g/mol
LogP5.30
Rot. Bonds1

About 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene

2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 134625909) has the molecular formula C13H6ClF5 and a molecular weight of 292.63 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID134625909
Molecular FormulaC13H6ClF5
Molecular Weight292.63 g/mol
Exact Mass292.01
IUPAC Name2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene
SMILESFc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1Cl
InChIInChI=1S/C13H6ClF5/c14-11-10(15)6-5-9(12(11)16)7-1-3-8(4-2-7)13(17,18)19/h1-6H
InChIKeyLEBRNNOHCADVIK-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.63
LogP ≤ 55.30
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

2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
2,3-dichloro-1-methyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 171367983
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
2-(bromomethyl)-4-chloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619443
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445
2-chloro-4-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619724
2-chloro-5-fluoro-4-[4-(trifluoromethyl)phenyl]aniline
CID 171921674
2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline
CID 134624111
1-[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine
CID 66159705
O-[[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]methyl]hydroxylamine
CID 58171465
1,3-dichloro-5-[4-(trifluoromethyl)phenyl]benzene
CID 57139215

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene (CID 134625909) is 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene is Fc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1Cl.
What is the InChIKey of 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is LEBRNNOHCADVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5/c14-11-10(15)6-5-9(12(11)16)7-1-3-8(4-2-7)13(17,18)19/h1-6H.
What are the key properties of 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene?
2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 292.63 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134625909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).