benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate

C23H22F3NO3 — CID 71242629

IUPACbenzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=C2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)18-6-7-20-19(10-13-29-21(20)14-18)17-8-11-27(12-9-17)22(28)30-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyNYRKTFWHNBRVGL-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.67
Rot. Bonds2

About benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate

benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate (PubChem CID 71242629) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
PubChem CID71242629
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(=C2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)18-6-7-20-19(10-13-29-21(20)14-18)17-8-11-27(12-9-17)22(28)30-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyNYRKTFWHNBRVGL-UHFFFAOYSA-N
XLogP5.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl aziridine-1-carboxylate;silane
CID 158496499
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CID 42688377
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 10-(trifluoromethyl)-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9,11,13(17)-tetraene-5-carboxylate
CID 10274280
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate (CID 71242629) is benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(=C2CCOc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate?
The InChIKey is NYRKTFWHNBRVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)18-6-7-20-19(10-13-29-21(20)14-18)17-8-11-27(12-9-17)22(28)30-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2.
What are the key properties of benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate?
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 71242629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).