2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene

C17H19F — CID 164927276

IUPAC2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
SMILESCc1c(-c2ccccc2)ccc(F)c1C(C)(C)C
InChIInChI=1S/C17H19F/c1-12-14(13-8-6-5-7-9-13)10-11-15(18)16(12)17(2,3)4/h5-11H,1-4H3
InChIKeyXWKVYSWFBAVBLN-UHFFFAOYSA-N
MW242.34 g/mol
LogP5.10
Rot. Bonds1

About 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene

2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene (PubChem CID 164927276) has the molecular formula C17H19F and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
PubChem CID164927276
Molecular FormulaC17H19F
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
SMILESCc1c(-c2ccccc2)ccc(F)c1C(C)(C)C
InChIInChI=1S/C17H19F/c1-12-14(13-8-6-5-7-9-13)10-11-15(18)16(12)17(2,3)4/h5-11H,1-4H3
InChIKeyXWKVYSWFBAVBLN-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-1,3-dimethyl-4-phenylbenzene
CID 164927310
3-tert-butyl-2,4-difluoro-1-methyl-5-phenylbenzene
CID 164927245
1-fluoro-2-methyl-3,4-diphenylbenzene
CID 90266529
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
1,2-ditert-butyl-3-iodo-4-phenylbenzene
CID 122537988
2,3-dimethyl-4-phenylphenol
CID 57091246
1-fluoro-4-phenylnaphthalene
CID 46314926
2,6-difluoro-3-phenylaniline
CID 68725950
2-tert-butyl-4-phenyl-3-sulfanylphenol
CID 18620250
2-tert-butyl-1-chloro-3-phenylbenzene
CID 54287160
1-tert-butyl-3-methyl-2,4-diphenylnaphthalene
CID 10569884
1-fluoro-4-(4-phenylphenyl)naphthalene
CID 165394983

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene?
The IUPAC name of 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene (CID 164927276) is 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene.
What is the SMILES notation for 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene?
The canonical SMILES for 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene is Cc1c(-c2ccccc2)ccc(F)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene?
The InChIKey is XWKVYSWFBAVBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F/c1-12-14(13-8-6-5-7-9-13)10-11-15(18)16(12)17(2,3)4/h5-11H,1-4H3.
What are the key properties of 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene?
2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene has a molecular weight of 242.34 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene is sourced from PubChem (CID 164927276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).