1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid

C12H11BrF5NO2 — CID 118903672

IUPAC1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)(c1ccc(Br)cc1)N1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrF2N.C2HF3O2/c11-9-4-2-8(3-5-9)10(12,13)14-6-1-7-14;3-2(4,5)1(6)7/h2-5H,1,6-7H2;(H,6,7)
InChIKeyDTRKFTIKLYQCEG-UHFFFAOYSA-N
MW376.12 g/mol
LogP3.84
Rot. Bonds2

About 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid

1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 118903672) has the molecular formula C12H11BrF5NO2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid
PubChem CID118903672
Molecular FormulaC12H11BrF5NO2
Molecular Weight376.12 g/mol
Exact Mass374.99
IUPAC Name1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)(c1ccc(Br)cc1)N1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrF2N.C2HF3O2/c11-9-4-2-8(3-5-9)10(12,13)14-6-1-7-14;3-2(4,5)1(6)7/h2-5H,1,6-7H2;(H,6,7)
InChIKeyDTRKFTIKLYQCEG-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-((4-Bromophenyl)methyl)azetidine trifluoroacetate
CID 134690756
2-[2-(4-Bromophenyl)ethyl]azetidine, trifluoroacetic acid
CID 177799326
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 55139376
(4-Bromophenyl)methyl-(3-fluoropropyl)carbamic acid
CID 21907437
2-[(4-Bromo-2-fluorophenyl)methylamino]acetic acid
CID 43173928
[2-Bromo-5-(trifluoromethyl)phenyl]methyl-ethylcarbamic acid
CID 57473105
Ethyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 58415312
Methyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 59651823
1-[(4-Bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 65950745
(4-Bromo-2-fluorophenyl)methyl-methylcarbamic acid
CID 67224629
1-[(4-Bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 71168514
1-[1-(4-Bromophenyl)-2,2,2-trifluoroethyl]azetidine
CID 117609513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid (CID 118903672) is 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid is FC(F)(c1ccc(Br)cc1)N1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is DTRKFTIKLYQCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N.C2HF3O2/c11-9-4-2-8(3-5-9)10(12,13)14-6-1-7-14;3-2(4,5)1(6)7/h2-5H,1,6-7H2;(H,6,7).
What are the key properties of 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid?
1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 376.12 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-difluoromethyl]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118903672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).