2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene

C9H5ClF6 — CID 61085764

IUPAC2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)CC(F)(F)F)c(F)c1
InChIInChI=1S/C9H5ClF6/c10-5(3-9(14,15)16)8-6(12)1-4(11)2-7(8)13/h1-2,5H,3H2
InChIKeyKXTWPCLQPHZHKQ-UHFFFAOYSA-N
MW262.58 g/mol
LogP4.34
Rot. Bonds2

About 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene

2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene (PubChem CID 61085764) has the molecular formula C9H5ClF6 and a molecular weight of 262.58 g/mol. Its IUPAC name is 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene
PubChem CID61085764
Molecular FormulaC9H5ClF6
Molecular Weight262.58 g/mol
Exact Mass262.00
IUPAC Name2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)CC(F)(F)F)c(F)c1
InChIInChI=1S/C9H5ClF6/c10-5(3-9(14,15)16)8-6(12)1-4(11)2-7(8)13/h1-2,5H,3H2
InChIKeyKXTWPCLQPHZHKQ-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.58
LogP ≤ 54.34
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-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene
CID 61083934
1-(1-chloro-3,3,3-trifluoropropyl)-4-fluorobenzene
CID 61083121
(1R)-1-(4-chloro-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 131403549
(1R)-1-(4-chloro-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171210934
2-[1-chloro-2-(2-chlorophenyl)ethyl]-1,3,5-trifluorobenzene
CID 63430256
1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
CID 61083870
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
3,3,3-trifluoro-1-(4-fluoro-2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 106877928
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
3,3,3-trifluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-amine
CID 106881387
N-[2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 43495790

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene?
The IUPAC name of 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene (CID 61085764) is 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene?
The canonical SMILES for 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene is Fc1cc(F)c(C(Cl)CC(F)(F)F)c(F)c1.
What is the InChIKey of 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene?
The InChIKey is KXTWPCLQPHZHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6/c10-5(3-9(14,15)16)8-6(12)1-4(11)2-7(8)13/h1-2,5H,3H2.
What are the key properties of 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene?
2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene has a molecular weight of 262.58 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene is sourced from PubChem (CID 61085764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).