1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene

C9Cl3F9 — CID 91737129

IUPAC1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(C(F)(F)C(F)(Cl)C(F)(F)Cl)c(F)c(F)c1Cl
InChIInChI=1S/C9Cl3F9/c10-2-5(15)3(13)1(4(14)6(2)16)7(17,18)8(11,19)9(12,20)21
InChIKeyLUETUOBGMUTNJW-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.72
Rot. Bonds3

About 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene

1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene (PubChem CID 91737129) has the molecular formula C9Cl3F9 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene
PubChem CID91737129
Molecular FormulaC9Cl3F9
Molecular Weight385.44 g/mol
Exact Mass383.89
IUPAC Name1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene
SMILESFc1c(F)c(C(F)(F)C(F)(Cl)C(F)(F)Cl)c(F)c(F)c1Cl
InChIInChI=1S/C9Cl3F9/c10-2-5(15)3(13)1(4(14)6(2)16)7(17,18)8(11,19)9(12,20)21
InChIKeyLUETUOBGMUTNJW-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2,4,5-trifluoro-6-(trifluoromethyl)benzene
CID 71406765
1-[dichloro(fluoro)methyl]-2,3,4,5,6-pentafluorobenzene
CID 13416590
(2S,3S)-1,2,3,4-tetrachloro-1,1,2,3,4,4-hexafluorobutane
CID 98047490
1,3,5-trichloro-2,4,6-tris(trifluoromethyl)benzene
CID 75406204
1,2,4,5-tetrachloro-3,6-bis(trifluoromethyl)benzene
CID 88805355
1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene
CID 22623376
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
CID 19914160
1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene
CID 98114468
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
1-(1,1-dichloroethyl)-2,3,4,5,6-pentafluorobenzene
CID 23272706
1-chloro-2,3,6-trifluoro-4,5-dimethylbenzene
CID 175248816
1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene
CID 118807826

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene (CID 91737129) is 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene is Fc1c(F)c(C(F)(F)C(F)(Cl)C(F)(F)Cl)c(F)c(F)c1Cl.
What is the InChIKey of 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene?
The InChIKey is LUETUOBGMUTNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl3F9/c10-2-5(15)3(13)1(4(14)6(2)16)7(17,18)8(11,19)9(12,20)21.
What are the key properties of 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene?
1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene has a molecular weight of 385.44 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,3-dichloro-1,1,2,3,3-pentafluoropropyl)-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 91737129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).