1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene

C16H14ClF3 — CID 118329281

IUPAC1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene
SMILESCC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F
InChIInChI=1S/C16H14ClF3/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17/h4-8H,1-3H3
InChIKeyVJFQGDOQOODKOI-UHFFFAOYSA-N
MW298.74 g/mol
LogP5.72
Rot. Bonds1

About 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene

1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene (PubChem CID 118329281) has the molecular formula C16H14ClF3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene
PubChem CID118329281
Molecular FormulaC16H14ClF3
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene
SMILESCC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F
InChIInChI=1S/C16H14ClF3/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17/h4-8H,1-3H3
InChIKeyVJFQGDOQOODKOI-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.74
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Chlorobiphenyl
CID 249266
2,2'-Dichlorobiphenyl
CID 25622
Benzene, 1-chloro-2-(phenylmethyl)-
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CID 138909
2-Chloro-4'-fluoro-1,1'-biphenyl
CID 13270629
1-Chloro-4-[(4-fluorophenyl)methyl]benzene
CID 17883401
1,1'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(4-chlorobenzene)
CID 22023796
2-Chloro-3-Methylbenzotrifluoride
CID 12712336
1-chloro-2-[(E)-2-(2-chlorophenyl)-1,2-difluoroethenyl]benzene
CID 11300611
1-(3-Chlorophenyl)-2,3,4,5,6-pentafluorobenzene
CID 11572688
5-Chloro-1-decyl-3-fluoronaphthalene
CID 11602195
1-chloro-4-[(Z)-1,1,1-trifluoro-2-phenylhept-2-en-3-yl]benzene
CID 12187359

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene (CID 118329281) is 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene is CC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F.
What is the InChIKey of 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene?
The InChIKey is VJFQGDOQOODKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17/h4-8H,1-3H3.
What are the key properties of 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene?
1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene has a molecular weight of 298.74 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 118329281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).