1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate

C22H19F3NO3- — CID 140776435

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
SMILESCC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H20F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-10,14H,11-12H2,1-2H3,(H,27,28)/p-1
InChIKeyNVSFLLJDRYWUOS-UHFFFAOYSA-M
MW402.39 g/mol
LogP3.49
Rot. Bonds3

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate

1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 140776435) has the molecular formula C22H19F3NO3- and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID140776435
Molecular FormulaC22H19F3NO3-
Molecular Weight402.39 g/mol
Exact Mass402.13
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
SMILESCC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H20F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-10,14H,11-12H2,1-2H3,(H,27,28)/p-1
InChIKeyNVSFLLJDRYWUOS-UHFFFAOYSA-M
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate (CID 140776435) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate is CC1(C)C=C(c2cccc(N3CC(C(=O)[O-])C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is NVSFLLJDRYWUOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20F3NO3/c1-21(2)10-18(17-7-6-15(22(23,24)25)9-19(17)29-21)13-4-3-5-16(8-13)26-11-14(12-26)20(27)28/h3-10,14H,11-12H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 402.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 140776435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).