(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

C19H22F3NO2 — CID 10286847

IUPAC(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC1(C)N/C(=C/C(=O)C2CCCC(C(F)(F)F)C2)c2ccccc2O1
InChIInChI=1S/C19H22F3NO2/c1-18(2)23-15(14-8-3-4-9-17(14)25-18)11-16(24)12-6-5-7-13(10-12)19(20,21)22/h3-4,8-9,11-13,23H,5-7,10H2,1-2H3/b15-11+
InChIKeyPWUKQECXRYSSOY-RVDMUPIBSA-N
MW353.38 g/mol
LogP4.68
Rot. Bonds2

About (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 10286847) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID10286847
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC1(C)N/C(=C/C(=O)C2CCCC(C(F)(F)F)C2)c2ccccc2O1
InChIInChI=1S/C19H22F3NO2/c1-18(2)23-15(14-8-3-4-9-17(14)25-18)11-16(24)12-6-5-7-13(10-12)19(20,21)22/h3-4,8-9,11-13,23H,5-7,10H2,1-2H3/b15-11+
InChIKeyPWUKQECXRYSSOY-RVDMUPIBSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.68
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

(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone
CID 59717651
(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone
CID 10286546
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
N-methyl-N-(4-phenylcyclohexyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55774524
cis-(1R,3S)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 90020228
cis-(1S,3R)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 130860648
N-methoxy-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887822
trans-(1R,3R)-N-methyl-N-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95198563
(2-fluorophenyl) 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 86998620
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114671419
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (CID 10286847) is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is CC1(C)N/C(=C/C(=O)C2CCCC(C(F)(F)F)C2)c2ccccc2O1.
What is the InChIKey of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is PWUKQECXRYSSOY-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H22F3NO2/c1-18(2)23-15(14-8-3-4-9-17(14)25-18)11-16(24)12-6-5-7-13(10-12)19(20,21)22/h3-4,8-9,11-13,23H,5-7,10H2,1-2H3/b15-11+.
What are the key properties of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 353.38 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 10286847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).