1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine

C14H16ClF4N — CID 130184584

IUPAC1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine
SMILESCC(C)C1(F)CN(Cc2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16ClF4N/c1-9(2)13(16)7-20(8-13)6-10-3-4-11(15)5-12(10)14(17,18)19/h3-5,9H,6-8H2,1-2H3
InChIKeyAZNDAKMHQMZANL-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.54
Rot. Bonds3

About 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine

1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine (PubChem CID 130184584) has the molecular formula C14H16ClF4N and a molecular weight of 309.73 g/mol. Its IUPAC name is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine.

Molecular Properties

Compound Name1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine
PubChem CID130184584
Molecular FormulaC14H16ClF4N
Molecular Weight309.73 g/mol
Exact Mass309.09
IUPAC Name1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine
SMILESCC(C)C1(F)CN(Cc2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16ClF4N/c1-9(2)13(16)7-20(8-13)6-10-3-4-11(15)5-12(10)14(17,18)19/h3-5,9H,6-8H2,1-2H3
InChIKeyAZNDAKMHQMZANL-UHFFFAOYSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine?
The IUPAC name of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine (CID 130184584) is 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine.
What is the SMILES notation for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine?
The canonical SMILES for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine is CC(C)C1(F)CN(Cc2ccc(Cl)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine?
The InChIKey is AZNDAKMHQMZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF4N/c1-9(2)13(16)7-20(8-13)6-10-3-4-11(15)5-12(10)14(17,18)19/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine?
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine has a molecular weight of 309.73 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine is sourced from PubChem (CID 130184584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).