2-tert-butyl-1-chloro-3-phenylbenzene

C16H17Cl — CID 54287160

IUPAC2-tert-butyl-1-chloro-3-phenylbenzene
SMILESCC(C)(C)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C16H17Cl/c1-16(2,3)15-13(10-7-11-14(15)17)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyGQQMCRJKXNESJH-UHFFFAOYSA-N
MW244.77 g/mol
LogP5.30
Rot. Bonds1

About 2-tert-butyl-1-chloro-3-phenylbenzene

2-tert-butyl-1-chloro-3-phenylbenzene (PubChem CID 54287160) has the molecular formula C16H17Cl and a molecular weight of 244.77 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-phenylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-3-phenylbenzene
PubChem CID54287160
Molecular FormulaC16H17Cl
Molecular Weight244.77 g/mol
Exact Mass244.10
IUPAC Name2-tert-butyl-1-chloro-3-phenylbenzene
SMILESCC(C)(C)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C16H17Cl/c1-16(2,3)15-13(10-7-11-14(15)17)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyGQQMCRJKXNESJH-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.77
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
1-chloro-2-[2-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 171525544
CID 172733378
CID 172733378
2-tert-butyl-3-chloroaniline
CID 68787063
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
2-(2,6-dichlorophenyl)propane-2-thiol
CID 146376660
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922
1-chloro-2-phenylbenzene;phosphorous acid
CID 174579348
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane
CID 162057738
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
4-(2-tert-butyl-3-phenylphenyl)dibenzothiophene
CID 146578977

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-phenylbenzene?
The IUPAC name of 2-tert-butyl-1-chloro-3-phenylbenzene (CID 54287160) is 2-tert-butyl-1-chloro-3-phenylbenzene.
What is the SMILES notation for 2-tert-butyl-1-chloro-3-phenylbenzene?
The canonical SMILES for 2-tert-butyl-1-chloro-3-phenylbenzene is CC(C)(C)c1c(Cl)cccc1-c1ccccc1.
What is the InChIKey of 2-tert-butyl-1-chloro-3-phenylbenzene?
The InChIKey is GQQMCRJKXNESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl/c1-16(2,3)15-13(10-7-11-14(15)17)12-8-5-4-6-9-12/h4-11H,1-3H3.
What are the key properties of 2-tert-butyl-1-chloro-3-phenylbenzene?
2-tert-butyl-1-chloro-3-phenylbenzene has a molecular weight of 244.77 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-tert-butyl-1-chloro-3-phenylbenzene is sourced from PubChem (CID 54287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).