N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H13F6NO — CID 5092512

IUPACN-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2C=CC1C2
InChIInChI=1S/C16H13F6NO/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(24)13-4-8-1-2-9(13)3-8/h1-2,5-9,13H,3-4H2,(H,23,24)
InChIKeyRJVOPPZBHRWQHX-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.87
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 5092512) has the molecular formula C16H13F6NO and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID5092512
Molecular FormulaC16H13F6NO
Molecular Weight349.27 g/mol
Exact Mass349.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2C=CC1C2
InChIInChI=1S/C16H13F6NO/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(24)13-4-8-1-2-9(13)3-8/h1-2,5-9,13H,3-4H2,(H,23,24)
InChIKeyRJVOPPZBHRWQHX-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98284425
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
CID 11603558
N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide
CID 86975714
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
N-(1-methylpyrazol-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 146085431
(1R,2R,4R)-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 11921158
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
(1R,2S,4S)-N-(2-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124568561

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 5092512) is N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2C=CC1C2.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RJVOPPZBHRWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(24)13-4-8-1-2-9(13)3-8/h1-2,5-9,13H,3-4H2,(H,23,24).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 5092512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).