tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H20F3NO3 — CID 68578522

IUPACtert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC=C(c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c1-11(17(18,19)20)13-7-5-6-12-10-21(8-9-23-14(12)13)15(22)24-16(2,3)4/h5-7H,1,8-10H2,2-4H3
InChIKeyFHOWQRSVDHSABV-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578522) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578522
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC=C(c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c1-11(17(18,19)20)13-7-5-6-12-10-21(8-9-23-14(12)13)15(22)24-16(2,3)4/h5-7H,1,8-10H2,2-4H3
InChIKeyFHOWQRSVDHSABV-UHFFFAOYSA-N
XLogP4.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578522) is tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is C=C(c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is FHOWQRSVDHSABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11(17(18,19)20)13-7-5-6-12-10-21(8-9-23-14(12)13)15(22)24-16(2,3)4/h5-7H,1,8-10H2,2-4H3.
What are the key properties of tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(3,3,3-trifluoroprop-1-en-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).