tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid

C19H18Cl2F3NO2 — CID 67169871

IUPACtert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C(Cl)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H18Cl2F3NO2/c1-17(2,3)25(16(26)27)15-10-6-13(7-11-15)18(21,19(22,23)24)12-4-8-14(20)9-5-12/h4-11H,1-3H3,(H,26,27)
InChIKeyISJWQCDSBZDSPX-UHFFFAOYSA-N
MW420.26 g/mol
LogP6.67
Rot. Bonds3

About tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid

tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid (PubChem CID 67169871) has the molecular formula C19H18Cl2F3NO2 and a molecular weight of 420.26 g/mol. Its IUPAC name is tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid
PubChem CID67169871
Molecular FormulaC19H18Cl2F3NO2
Molecular Weight420.26 g/mol
Exact Mass419.07
IUPAC Nametert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C(Cl)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H18Cl2F3NO2/c1-17(2,3)25(16(26)27)15-10-6-13(7-11-15)18(21,19(22,23)24)12-4-8-14(20)9-5-12/h4-11H,1-3H3,(H,26,27)
InChIKeyISJWQCDSBZDSPX-UHFFFAOYSA-N
XLogP6.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.26
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid (CID 67169871) is tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(C(Cl)(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid?
The InChIKey is ISJWQCDSBZDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3NO2/c1-17(2,3)25(16(26)27)15-10-6-13(7-11-15)18(21,19(22,23)24)12-4-8-14(20)9-5-12/h4-11H,1-3H3,(H,26,27).
What are the key properties of tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid?
tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid has a molecular weight of 420.26 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]carbamic acid is sourced from PubChem (CID 67169871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).