3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine

C14H18BrF2N — CID 118903347

IUPAC3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine
SMILESCC(C)(C)N1CC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrF2N/c1-13(2,3)18-8-11(9-18)14(16,17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeyFTYMFVBMEVPACX-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.27
Rot. Bonds2

About 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine

3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine (PubChem CID 118903347) has the molecular formula C14H18BrF2N and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine
PubChem CID118903347
Molecular FormulaC14H18BrF2N
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine
SMILESCC(C)(C)N1CC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrF2N/c1-13(2,3)18-8-11(9-18)14(16,17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeyFTYMFVBMEVPACX-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.27
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-tert-butylazetidine?
The IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine (CID 118903347) is 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine.
What is the SMILES notation for 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine?
The canonical SMILES for 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine is CC(C)(C)N1CC(C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine?
The InChIKey is FTYMFVBMEVPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-13(2,3)18-8-11(9-18)14(16,17)10-4-6-12(15)7-5-10/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine?
3-[(4-bromophenyl)-difluoromethyl]-1-tert-butylazetidine has a molecular weight of 318.20 g/mol, XLogP of 4.27, 2 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-tert-butylazetidine is sourced from PubChem (CID 118903347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).