2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene

C14H21F — CID 139403847

IUPAC2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(F)c1C(C)(C)C
InChIInChI=1S/C14H21F/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3
InChIKeyFRTZZGLHPFHVAS-UHFFFAOYSA-N
MW208.32 g/mol
LogP4.56
Rot. Bonds1

About 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene

2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene (PubChem CID 139403847) has the molecular formula C14H21F and a molecular weight of 208.32 g/mol. Its IUPAC name is 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene
PubChem CID139403847
Molecular FormulaC14H21F
Molecular Weight208.32 g/mol
Exact Mass208.16
IUPAC Name2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(F)c1C(C)(C)C
InChIInChI=1S/C14H21F/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3
InChIKeyFRTZZGLHPFHVAS-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-1,3-dimethyl-5-propan-2-ylbenzene
CID 153423186
2-tert-butyl-1-chloro-3-methyl-5-propan-2-ylbenzene
CID 139403950
2-tert-butyl-1-methoxy-3-methyl-5-propan-2-ylbenzene
CID 170384005
pentafluoro-(2-fluoro-6-methyl-4-propan-2-ylphenyl)-λ6-sulfane
CID 170246244
2-tert-butyl-5-(2,5-dimethylhexan-3-yl)-1,3-difluorobenzene
CID 123719056
2-tert-butyl-3,5-difluorophenol
CID 118328413
1,3-dimethyl-2,5-di(propan-2-yl)benzene
CID 59820900
2-tert-butyl-3-methyl-5-propan-2-ylpyridine
CID 134415008
1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene
CID 22945680
(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane
CID 177178231
8-fluoro-6-propan-2-yl-3,4-dihydro-2H-chromene
CID 89290968
(1R)-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 125466549

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene?
The IUPAC name of 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene (CID 139403847) is 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene.
What is the SMILES notation for 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene?
The canonical SMILES for 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene is Cc1cc(C(C)C)cc(F)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene?
The InChIKey is FRTZZGLHPFHVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F/c1-9(2)11-7-10(3)13(12(15)8-11)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene?
2-tert-butyl-1-fluoro-3-methyl-5-propan-2-ylbenzene has a molecular weight of 208.32 g/mol, XLogP of 4.56, 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-5-propan-2-ylbenzene is sourced from PubChem (CID 139403847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).