1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene

C14H18ClF3O — CID 176750552

IUPAC1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCC(C)c1cc(OC(F)(F)F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H18ClF3O/c1-8(2)9-6-12(19-14(16,17)18)11(15)7-10(9)13(3,4)5/h6-8H,1-5H3
InChIKeyYBQNHVAJDMAHAS-UHFFFAOYSA-N
MW294.74 g/mol
LogP5.66
Rot. Bonds2

About 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene

1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 176750552) has the molecular formula C14H18ClF3O and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene
PubChem CID176750552
Molecular FormulaC14H18ClF3O
Molecular Weight294.74 g/mol
Exact Mass294.10
IUPAC Name1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCC(C)c1cc(OC(F)(F)F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H18ClF3O/c1-8(2)9-6-12(19-14(16,17)18)11(15)7-10(9)13(3,4)5/h6-8H,1-5H3
InChIKeyYBQNHVAJDMAHAS-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene (CID 176750552) is 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene is CC(C)c1cc(OC(F)(F)F)c(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene?
The InChIKey is YBQNHVAJDMAHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3O/c1-8(2)9-6-12(19-14(16,17)18)11(15)7-10(9)13(3,4)5/h6-8H,1-5H3.
What are the key properties of 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene?
1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 294.74 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 176750552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).