N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide

C19H17F3N2O2 — CID 172543060

IUPACN-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C19H17F3N2O2/c1-2-18(25)23-11-15-12-24(16-5-3-4-6-17(16)26-15)14-9-7-13(8-10-14)19(20,21)22/h2-10,15H,1,11-12H2,(H,23,25)
InChIKeyHVHGQDLFMFZQLC-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.91
Rot. Bonds4

About N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide

N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide (PubChem CID 172543060) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
PubChem CID172543060
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC NameN-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C19H17F3N2O2/c1-2-18(25)23-11-15-12-24(16-5-3-4-6-17(16)26-15)14-9-7-13(8-10-14)19(20,21)22/h2-10,15H,1,11-12H2,(H,23,25)
InChIKeyHVHGQDLFMFZQLC-UHFFFAOYSA-N
XLogP3.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276
[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
CID 172543042
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]prop-2-enamide
CID 22181866
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16920617
N-[[6-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]acetamide
CID 172543228
N-[2-oxo-2-[[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]ethyl]prop-2-enamide
CID 166411468

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide (CID 172543060) is N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1.
What is the InChIKey of N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide?
The InChIKey is HVHGQDLFMFZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-18(25)23-11-15-12-24(16-5-3-4-6-17(16)26-15)14-9-7-13(8-10-14)19(20,21)22/h2-10,15H,1,11-12H2,(H,23,25).
What are the key properties of N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide?
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide has a molecular weight of 362.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 172543060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).