3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine

C13H15BrF3N — CID 163262497

IUPAC3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine
SMILESFCCCN1CC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrF3N/c14-12-4-2-10(3-5-12)13(16,17)11-8-18(9-11)7-1-6-15/h2-5,11H,1,6-9H2
InChIKeyQNQNWMKLZRPJID-UHFFFAOYSA-N
MW322.17 g/mol
LogP3.83
Rot. Bonds5

About 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine

3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine (PubChem CID 163262497) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine
PubChem CID163262497
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine
SMILESFCCCN1CC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrF3N/c14-12-4-2-10(3-5-12)13(16,17)11-8-18(9-11)7-1-6-15/h2-5,11H,1,6-9H2
InChIKeyQNQNWMKLZRPJID-UHFFFAOYSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-(4-Bromophenyl)ethyl)dimethylamine
CID 10751802
3-[(4-Bromophenyl)-difluoro-methyl]azetidine
CID 105514406
Azetidine, 3-(p-bromophenyl)-
CID 23619
4-(4-bromophenyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 10634535
3-[(4-Bromo-2-fluorophenyl)methyl]azetidine hydrochloride
CID 155819977
3-[(4-Bromo-3-fluorophenyl)methyl]azetidine hydrochloride
CID 155822887
3-(4-bromophenyl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 49796647
2-(4-Bromophenyl)-N,N-diethylethanamine
CID 22266707
N-[2-(4-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 60997763
7-(4-Bromophenyl)-3,6-bis(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71758893
(1S,5R)-7-(4-bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71759023
7-(4-Bromophenyl)-6-methyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71759615

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine?
The IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine (CID 163262497) is 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine.
What is the SMILES notation for 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine?
The canonical SMILES for 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine is FCCCN1CC(C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine?
The InChIKey is QNQNWMKLZRPJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c14-12-4-2-10(3-5-12)13(16,17)11-8-18(9-11)7-1-6-15/h2-5,11H,1,6-9H2.
What are the key properties of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine?
3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine has a molecular weight of 322.17 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine is sourced from PubChem (CID 163262497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).