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

C14H17BrF3N — CID 169239075

IUPAC3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine
SMILESFCCCN1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrF3N/c15-13-4-2-11(3-5-13)14(17,18)12-6-9-19(10-12)8-1-7-16/h2-5,12H,1,6-10H2
InChIKeyNJDJYQASNSLGNS-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.22
Rot. Bonds5

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

3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 169239075) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine
PubChem CID169239075
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine
SMILESFCCCN1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrF3N/c15-13-4-2-11(3-5-13)14(17,18)12-6-9-19(10-12)8-1-7-16/h2-5,12H,1,6-10H2
InChIKeyNJDJYQASNSLGNS-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine (CID 169239075) is 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine is FCCCN1CCC(C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is NJDJYQASNSLGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c15-13-4-2-11(3-5-13)14(17,18)12-6-9-19(10-12)8-1-7-16/h2-5,12H,1,6-10H2.
What are the key properties of 3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine?
3-[(4-bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 336.20 g/mol, XLogP of 4.22, 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)pyrrolidine is sourced from PubChem (CID 169239075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).