1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine

C11H13BrClF6NS — CID 87715053

IUPAC1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine
SMILESCCN(CC)S(F)(F)F.Fc1c(Br)ccc(Cl)c1C(F)F
InChIInChI=1S/C7H3BrClF3.C4H10F3NS/c8-3-1-2-4(9)5(6(3)10)7(11)12;1-3-8(4-2)9(5,6)7/h1-2,7H;3-4H2,1-2H3
InChIKeyGIYDCCVVAMUZSB-UHFFFAOYSA-N
MW420.64 g/mol
LogP6.88
Rot. Bonds4

About 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine

1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine (PubChem CID 87715053) has the molecular formula C11H13BrClF6NS and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine.

Molecular Properties

Compound Name1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine
PubChem CID87715053
Molecular FormulaC11H13BrClF6NS
Molecular Weight420.64 g/mol
Exact Mass418.95
IUPAC Name1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine
SMILESCCN(CC)S(F)(F)F.Fc1c(Br)ccc(Cl)c1C(F)F
InChIInChI=1S/C7H3BrClF3.C4H10F3NS/c8-3-1-2-4(9)5(6(3)10)7(11)12;1-3-8(4-2)9(5,6)7/h1-2,7H;3-4H2,1-2H3
InChIKeyGIYDCCVVAMUZSB-UHFFFAOYSA-N
XLogP6.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine?
The IUPAC name of 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine (CID 87715053) is 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine.
What is the SMILES notation for 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine?
The canonical SMILES for 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine is CCN(CC)S(F)(F)F.Fc1c(Br)ccc(Cl)c1C(F)F.
What is the InChIKey of 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine?
The InChIKey is GIYDCCVVAMUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClF3.C4H10F3NS/c8-3-1-2-4(9)5(6(3)10)7(11)12;1-3-8(4-2)9(5,6)7/h1-2,7H;3-4H2,1-2H3.
What are the key properties of 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine?
1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine has a molecular weight of 420.64 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine is sourced from PubChem (CID 87715053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).