1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate

C22H19F6NO2 — CID 118098575

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H19F6NO2/c23-21(24,25)19(22(26,27)28)31-20(30)29-13-11-17(12-14-29)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2
InChIKeyLRUBJZOMBCHXNU-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.21
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate (PubChem CID 118098575) has the molecular formula C22H19F6NO2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
PubChem CID118098575
Molecular FormulaC22H19F6NO2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H19F6NO2/c23-21(24,25)19(22(26,27)28)31-20(30)29-13-11-17(12-14-29)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2
InChIKeyLRUBJZOMBCHXNU-UHFFFAOYSA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
CID 123834989
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619167
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238
N-benzhydryl-4-benzhydrylidenepiperidine-1-carboxamide
CID 10204752
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
CID 19915762
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415226
4-[(6-fluoro-2-pyridinyl)-phenylmethylidene]piperidine-1-carboxylic acid
CID 155162908

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate (CID 118098575) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate?
The InChIKey is LRUBJZOMBCHXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO2/c23-21(24,25)19(22(26,27)28)31-20(30)29-13-11-17(12-14-29)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate has a molecular weight of 443.39 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate is sourced from PubChem (CID 118098575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).