(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

C18H19BrF3NO2 — CID 98146022

IUPAC(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C18H19BrF3NO2/c1-15(2)16(3)7-8-17(15,12(19)13(16)24)14(25)23-11-6-4-5-10(9-11)18(20,21)22/h4-6,9,12H,7-8H2,1-3H3,(H,23,25)/t12-,16-,17-/m1/s1
InChIKeyVDOMLYFVXWUOML-CSMYWGQOSA-N
MW418.25 g/mol
LogP4.80
Rot. Bonds2

About (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide

(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98146022) has the molecular formula C18H19BrF3NO2 and a molecular weight of 418.25 g/mol. Its IUPAC name is (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98146022
Molecular FormulaC18H19BrF3NO2
Molecular Weight418.25 g/mol
Exact Mass417.06
IUPAC Name(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@]1(C)C(=O)[C@H]2Br
InChIInChI=1S/C18H19BrF3NO2/c1-15(2)16(3)7-8-17(15,12(19)13(16)24)14(25)23-11-6-4-5-10(9-11)18(20,21)22/h4-6,9,12H,7-8H2,1-3H3,(H,23,25)/t12-,16-,17-/m1/s1
InChIKeyVDOMLYFVXWUOML-CSMYWGQOSA-N
XLogP4.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
CID 98525297
2-bromo-N-(3-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4654283
(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376339
(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
2-bromo-N'-(4-fluorobenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728520
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide (CID 98146022) is (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)Nc3cccc(C(F)(F)F)c3)CC[C@]1(C)C(=O)[C@H]2Br.
What is the InChIKey of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is VDOMLYFVXWUOML-CSMYWGQOSA-N. The full InChI is InChI=1S/C18H19BrF3NO2/c1-15(2)16(3)7-8-17(15,12(19)13(16)24)14(25)23-11-6-4-5-10(9-11)18(20,21)22/h4-6,9,12H,7-8H2,1-3H3,(H,23,25)/t12-,16-,17-/m1/s1.
What are the key properties of (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide?
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98146022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).