2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene

C48H71Cl2F — CID 158246047

IUPAC2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene
SMILESCC(C)(C)c1c(C2CC2)cc(Cl)cc1C1CC1.CC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C.CC(C)c1cc(F)cc(C(C)C)c1C(C)(C)C
InChIInChI=1S/C16H21Cl.C16H25Cl.C16H25F/c1-16(2,3)15-13(10-4-5-10)8-12(17)9-14(15)11-6-7-11;2*1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,4-7H2,1-3H3;2*8-11H,1-7H3
InChIKeyGGCYYMRQXBCGPW-UHFFFAOYSA-N
MW738.00 g/mol
LogP16.65
Rot. Bonds6

About 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene

2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene (PubChem CID 158246047) has the molecular formula C48H71Cl2F and a molecular weight of 738.00 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene
PubChem CID158246047
Molecular FormulaC48H71Cl2F
Molecular Weight738.00 g/mol
Exact Mass736.49
IUPAC Name2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene
SMILESCC(C)(C)c1c(C2CC2)cc(Cl)cc1C1CC1.CC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C.CC(C)c1cc(F)cc(C(C)C)c1C(C)(C)C
InChIInChI=1S/C16H21Cl.C16H25Cl.C16H25F/c1-16(2,3)15-13(10-4-5-10)8-12(17)9-14(15)11-6-7-11;2*1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,4-7H2,1-3H3;2*8-11H,1-7H3
InChIKeyGGCYYMRQXBCGPW-UHFFFAOYSA-N
XLogP16.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.00
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene
CID 135252077
2-bromo-1-cyclopropyl-5-fluoro-3-propan-2-ylbenzene
CID 137459327
2-tert-butyl-1,3-dicyclopropyl-5-methylbenzene
CID 161279154
1-chloro-4-cyclopropyl-2,5-di(propan-2-yl)benzene
CID 167302723
CID 174029125
CID 174029125
4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline
CID 137443364
4-(5-chloro-2-propan-2-ylphenyl)piperidine
CID 84700493
1,5-dichloro-2-fluoro-3-propan-2-ylbenzene
CID 118361843
2-tert-butyl-3-cyclohexyl-6-propan-2-ylphenol
CID 23325923
2-(4-chloro-2-cyclopropyl-6-fluorophenoxy)propanoic acid
CID 138686178
5-chloro-7-(oxan-4-yl)-3-propan-2-yl-1H-indole
CID 137449495
3-chloro-N-[(2-cyclopropylphenyl)methyl]-5-fluoroaniline
CID 107364179

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene (CID 158246047) is 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene is CC(C)(C)c1c(C2CC2)cc(Cl)cc1C1CC1.CC(C)c1cc(Cl)cc(C(C)C)c1C(C)(C)C.CC(C)c1cc(F)cc(C(C)C)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene?
The InChIKey is GGCYYMRQXBCGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl.C16H25Cl.C16H25F/c1-16(2,3)15-13(10-4-5-10)8-12(17)9-14(15)11-6-7-11;2*1-10(2)13-8-12(17)9-14(11(3)4)15(13)16(5,6)7/h8-11H,4-7H2,1-3H3;2*8-11H,1-7H3.
What are the key properties of 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene?
2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene has a molecular weight of 738.00 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1,3-dicyclopropylbenzene;2-tert-butyl-5-chloro-1,3-di(propan-2-yl)benzene;2-tert-butyl-5-fluoro-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 158246047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).