[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C18H20F3NO3 — CID 11901437

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)14-3-5-15(6-4-14)22-16(23)10-25-17(24)9-13-8-11-1-2-12(13)7-11/h3-6,11-13H,1-2,7-10H2,(H,22,23)/t11-,12+,13-/m0/s1
InChIKeyIMMIBVVDQIFTAZ-XQQFMLRXSA-N
MW355.36 g/mol
LogP4.01
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11901437) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11901437
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)14-3-5-15(6-4-14)22-16(23)10-25-17(24)9-13-8-11-1-2-12(13)7-11/h3-6,11-13H,1-2,7-10H2,(H,22,23)/t11-,12+,13-/m0/s1
InChIKeyIMMIBVVDQIFTAZ-XQQFMLRXSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7041388
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932978
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932814
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558230

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11901437) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is IMMIBVVDQIFTAZ-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H20F3NO3/c19-18(20,21)14-3-5-15(6-4-14)22-16(23)10-25-17(24)9-13-8-11-1-2-12(13)7-11/h3-6,11-13H,1-2,7-10H2,(H,22,23)/t11-,12+,13-/m0/s1.
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 355.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11901437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).